AG0010CO

132172-61-3 | 1-Propanaminium, N,N,N-trimethyl-2,3-bis[[(9Z)-1-oxo-9-octadecenyl]oxy]-, chloride (1:1)

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CAS Number	132172-61-3
Catalog Number	AG0010CO(AGN-PC-0PJNME)
Chemical Name	1-Propanaminium, N,N,N-trimethyl-2,3-bis[[(9Z)-1-oxo-9-octadecenyl]oxy]-, chloride (1:1)
IUPAC Name	2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl-trimethylazanium;chloride
InChI	InChI=1S/C42H80NO4.ClH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-41(44)46-39-40(38-43(3,4)5)47-42(45)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h20-23,40H,6-19,24-39H2,1-5H3;1H/q+1;/p-1/b22-20-,23-21-;
InChI Key	KSXTUUUQYQYKCR-LQDDAWAPSA-M
MDL Number	MFCD01310872
Molecular Formula	C42H80ClNO4
Molecular Weight	698.5419
SMILES	[Cl-].C(OC(=O)CCCCCCC/C=CCCCCCCCC)(COC(=O)CCCCCCC/C=CCCCCCCCC)C[N+](C)(C)C
Synonyms	132172-61-3, Dotap chloride, 1,2-Dioleoyl-3-trimethylammonium-propane, Chloride, (+/-)-Dotap chloride, Dotap chloride, (+/-)-, SCHEMBL42595, CHEMBL133173, N-(1-(2,3-Dioleoyloxy)propyl)-N,N,N-trimethylammonium chloride, 1-Propanaminium, N,N,N-trimethyl-2,3-bis(((9Z)-1-oxo-9-octadecenyl)oxy)-, chloride (1:1)), DOTAP chloride, >=98% (TLC), powder, (2,3-dioleoyloxy-propyl)-trimethylammonium-chloride, J-006134, 18:1 TAP (DOTAP), 1,2-dioleoyl-3-trimethylammonium-propane (chloride salt), chloroform, 18:1 TAP (DOTAP), 1,2-dioleoyl-3-trimethylammonium-propane (chloride salt), powder, 1-Propanaminium, N,N,N-trimethyl-2,3-bis[[(9Z)-1-oxo-9-octadecenyl]oxy]-, chloride (1:1), UNII-3R78UC794Z, 3R78UC794Z, CID11636182, N-[1-(2,3-Dioleyloxy)propyl]-N,N,N-trimethylammonium Chloride, 2,3-bis[[(E)-octadec-9-enoyl]oxy]propyl-trimethyl-azanium Chloride, 122342-03-4,

Complexity	754
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Exact Mass	697.578g/mol
Formal Charge	0
Heavy Atom Count	48
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	698.555g/mol
Monoisotopic Mass	697.578g/mol
Rotatable Bond Count	37
Topological Polar Surface Area	52.6A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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