AG00ICNA

75621-03-3 | 3-(3-Cholamidopropyl)dimethylammonio-1-propanesulfonate

AG00ICNA

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CAS Number	75621-03-3
Catalog Number	AG00ICNA(AGN-PC-0U7O7V)
Chemical Name	3-(3-Cholamidopropyl)dimethylammonio-1-propanesulfonate
EC Number	616-246-2
IUPAC Name	3-[dimethyl-[3-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azaniumyl]propane-1-sulfonate
InChI	InChI=1S/C32H58N2O7S/c1-21(8-11-29(38)33-14-6-15-34(4,5)16-7-17-42(39,40)41)24-9-10-25-30-26(20-28(37)32(24,25)3)31(2)13-12-23(35)18-22(31)19-27(30)36/h21-28,30,35-37H,6-20H2,1-5H3,(H-,33,38,39,40,41)/t21-,22+,23-,24-,25+,26+,27-,28+,30+,31+,32-/m1/s1
InChI Key	UMCMPZBLKLEWAF-BCTGSCMUSA-N
MDL Number	MFCD00081083
Molecular Formula	C32H58N2O7S
Molecular Weight	614.8771
SMILES	C[C@H](CCC(NCCC[N+](C)(C)CCCS(=O)([O-])=O)=O)[C@H]1CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C
UNII	QBP25342AG
Synonyms	1-Propanaminium, N,N-dimethyl-3-sulfo-N-(3-(((3alpha,5beta,7alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)propyl)-,hydroxide, inner salt, 3-((3-cholamidopropyl)dimethylammonium)-1-propanesulfonate, 3-(3-cholamidopropyl)dimethylammoniumpropane sulfonate, CHAPS, cholic acid sulfobetaine1-Propanaminium, N,N-dimethyl-3-sulfo-N-(3-(((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)propyl)-, hydroxide, inner salt, CHAPS, 75621-03-3, UNII-QBP25342AG, CHEBI:1418, QBP25342AG, 3-[(3-CHOLAMIDOPROPYL)DIMETHYLAMMONIO]-1-PROPANESULFONATE, 3-((3-Cholamidopropyl)dimethylammonium)-1-propanesulfonate, 3-[(3-Cholamidopropyl)dimethylammonio]-1-propanesulfonate hydrate, 3-((3-Cholamidopropyl)dimethylammonio)-1-propanesulfonate, chaps detergent, 313223-04-0, AC1L32IS, SCHEMBL116864, CHEMBL450950, 3-[dimethyl-[3-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]ammonio]propane-1-sulfonate, 3-[dimethyl-[3-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]propyl]azaniumyl]propane-1-sulfonate, CS-0926, 1-Propanaminium, N,N-dimethyl-3-sulfo-N-(3-(((3alpha,5beta,7alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)propyl)-,hydroxide, inner salt, AN-37066, Cholic acid sulfobetaine1-propanaminium, N,N-dimethyl-3-sulfo-N-(3-(((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)propyl)-, hydroxide, inner salt, DS-14351, HY-15435, TL8005175, C11321, J-018379, 3-(3-cholamidopropyl)dimethylammoniumpropane sulfonate, 3-[(3-cholamidopropyl)dimethylammonio]propane-1-sulfonate, 3-[(3-cholamidopropyl)dimethylammonium]-1-propansulfonate, 3-[(3-Cholamidopropyl)-dimethyl-ammonio]-1-propane sulfonate, 3-[(3-cholamidopropyl)-dimethylammonio]-1-propane-sulfonate, 3-[(3-cholamidopropyl)dimethyl-ammonio]-1-propane sulfonate, 1-Propanaminium, N,N-dimethyl-N-(3-sulfopropyl)-3-(((3alpha,5beta,7alpha,12alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl)amino)-, hydroxide, inner salt, 3-(dimethyl(3-((R)-4-((3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)propyl)ammonio)propane-1-sulfonate, 3-[dimethyl(3-{[(3beta,5alpha,7alpha,12alpha,14beta,17alpha)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino}propyl)ammonio]propane-1-sulfonate, cc-707, C32H58N2O7S, Chaps 99% for biochemistry 1gm, C32-H58-N2-O7-S, CID107670, A3305, C1578, 3-[(3-Cholamidopropyl)dimethylammonio]-1-propane sulfonate, 98% - 1G 1g, 1-Propanaminium, N,N-dimethyl-N-(3-sulfopropyl)-3-[[(3.alpha.,5.beta.,7.alpha.,12.alpha.)-3,7,12-trihydroxy-24-oxocholan-24-yl]amino]-, inner salt, 3-((3-((4R)-4-((10S,13R,17R)-10,13-Dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanamido)propyl)dimethylammonio)propane-1-sulfonate, CPS,

Complexity	1030
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	11
Defined Bond Stereocenter Count	0
Exact Mass	614.396g/mol
Formal Charge	0
Heavy Atom Count	42
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	614.883g/mol
Monoisotopic Mass	614.396g/mol
Rotatable Bond Count	11
Topological Polar Surface Area	155A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H315-H319-H335
Packing Group	\N
Precautionary statements	P261-P305+P351+P338
UN Code	\N

Certificate of Analysis

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