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113594-68-6 | 1-Piperazineacetic acid, 4-[(3,4,5-trimethoxyphenyl)methyl]-, 4-methoxyphenyl ester, (2E)-2-butenedioate (1:2) (9CI)
CAS No: 113594-68-6 Catalog No: AG00093G MDL No:
Product Description
Catalog Number:
AG00093G
Chemical Name:
1-Piperazineacetic acid, 4-[(3,4,5-trimethoxyphenyl)methyl]-, 4-methoxyphenyl ester, (2E)-2-butenedioate (1:2) (9CI)
CAS Number:
113594-68-6
Molecular Formula:
C31H38N2O14
Molecular Weight:
662.6384
IUPAC Name:
but-2-enedioic acid;(4-methoxyphenyl) 2-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]acetate;hydrate
InChI:
InChI=1S/C23H30N2O6.2C4H4O4.H2O/c1-27-18-5-7-19(8-6-18)31-22(26)16-25-11-9-24(10-12-25)15-17-13-20(28-2)23(30-4)21(14-17)29-3;2*5-3(6)1-2-4(7)8;/h5-8,13-14H,9-12,15-16H2,1-4H3;2*1-2H,(H,5,6)(H,7,8);1H2
InChI Key:
CZSDWIXAKOJMPD-UHFFFAOYSA-N
SMILES:
OC(=O)/C=C/C(=O)O.OC(=O)/C=C/C(=O)O.COc1ccc(cc1)OC(=O)CN1CCN(CC1)Cc1cc(OC)c(c(c1)OC)OC
Properties
Complexity:
639
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
4
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
680.243g/mol
Formal Charge:
0
Heavy Atom Count:
48
Hydrogen Bond Acceptor Count:
17
Hydrogen Bond Donor Count:
5
Isotope Atom Count:
0
Molecular Weight:
680.66g/mol
Monoisotopic Mass:
680.243g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
220A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
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