AG00I8P2

477600-71-8 | Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, (2R,3R)-, compd. with(3R,4R)-N,4-dimethyl-1-(phenylmethyl)-3-piperidinamine (1:2)

AG00I8P2

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CAS Number	477600-71-8
Catalog Number	AG00I8P2(AGN-PC-0RW38S)
Chemical Name	Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, (2R,3R)-, compd. with(3R,4R)-N,4-dimethyl-1-(phenylmethyl)-3-piperidinamine (1:2)
IUPAC Name	(3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine;(2R,3R)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid
InChI	InChI=1S/C20H18O8.2C14H22N2/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;2*1-12-8-9-16(11-14(12)15-2)10-13-6-4-3-5-7-13/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);2*3-7,12,14-15H,8-11H2,1-2H3/t15-,16-;2*12-,14+/m111/s1
InChI Key	WGDVABTUJQIMJG-BKIDXARTSA-N
MDL Number	MFCD22495378
Molecular Formula	C48H62N4O8
Molecular Weight	823.0279
SMILES	C[C@H]1[C@@H](NC)CN(CC2=CC=CC=C2)CC1.O=C(O)[C@H](OC(C3=CC=C(C)C=C3)=O)[C@@H](OC(C4=CC=C(C)C=C4)=O)C(O)=O.C[C@H]5[C@@H](NC)CN(CC6=CC=CC=C6)CC5
Synonyms	477600-71-8, (3R,4R)-1-Benzyl-N,4-dimethylpiperidin-3-amine ((2R,3R)-2,3-bis((4-methylbenzoyl)oxy)succinate) (2:1), MFCD22495378, (2R,3R)-2,3-bis(4-methylbenzoyloxy)butanedioic acid; bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine), 3-bis(4-Methylbenzoyloxy)succinate), Butanedioicacid,2,3-bis[(4-methylbenzoyl)oxy]-,(2R,3R)-,compd.with(3R,4R)-N,4-dimethyl-1-(phenylmethyl)-3-piperidinamine(1:2), Bis [(3R,4R)-1-Benzyl-N,4-dimethylpiperidin-3-amine] di-p-toluyl CL-tartrate, AK-91620, SCHEMBL2148139, AMPD00106, DTXSID20736793, KS-000007KW, AKOS015999722, AM85781, CM14196, SB20815, AC-29294, DS-17467, ST24020423, (1S,2S)-(-)-1,2-DIAMINOCYCLOHEXANE-N,N-BIS(2-DIPHENYLPHOSPHINO-1-NAPHTHOYL), bis(1-benzyl-N,4-dimethylpiperidin-3-amine); 2,3-bis(4-methylbenzoyloxy)butanedioic acid, (2R,3R)-2,3-Bis[(4-methylbenzoyl)oxy]butanedioic acid compd. with (3R,4R)-N,4-dimethyl-1-(phenylmethyl)-3-piperidinamine, (2R,3R)-2,3-Bis[(4-methylbenzoyl)oxy]butanedioic acid--(3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine (1/2), (3R,4R)-1-Benzyl-N,4-dimethylpiperidin-3-amine ((2R,3R)-2,3-bis((4-methylbenzoyl)oxy)succinate) (2, (3R,4R)-1-Benzyl-N,4-dimethylpiperidin-3-amine hemi((2R,3R)-2,3-bis(4-methylbenzoyloxy)succinate), (3R,4R)-1-Benzyl-N,4-dimethylpiperidin-3-amine((2R,3R)-2,3-bis((4-methylbenzoyl)oxy)succinate) (2:1), Butanedioic acid, 2,3-bis[(4-methylbenzoyl)oxy]-, (2R,3R)-, compd. with(3R,4R)-N,4-dimethyl-1-(phenylmethyl)-3-piperidinamine (1:2), WGDVABTUJQIMJG-BKIDXARTSA-N, ACN-037648, CS-O-15218, (2R,3R)-2,3-Bis[(4-methylbenzoyl)oxy]butanedioic acid compound with (3R,4R)-N,4-dimethyl-1-(phenylmethyl)-3-piperidinamine, (3R,4R)-1-Benzyl-N,4-dimethylpiperidin-3-amine hemi((2R,3R)-2,3-bis((4-methylbenzoyl)oxy)succinate), (3R,4R);-1-Benzyl-N,4-dimethylpiperidin-3-amine ((2R,3R);-2,3-bis((4-methylbenzoyl);oxy);succinate); (2:1);,

Complexity	732
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	3
Defined Atom Stereocenter Count	6
Defined Bond Stereocenter Count	0
Exact Mass	822.457g/mol
Formal Charge	0
Heavy Atom Count	60
Hydrogen Bond Acceptor Count	12
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	823.044g/mol
Monoisotopic Mass	822.457g/mol
Rotatable Bond Count	15
Topological Polar Surface Area	158A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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