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113682-11-4 | 1,2-Benzenediol, 4-[2-[4-(4-cyclopentylphenyl)-1-piperazinyl]ethyl]-, (2Z)-2-butenedioate (1:1) (salt) (9CI)
CAS No: 113682-11-4 Catalog No: AG0009B7 MDL No:
Product Description
Catalog Number:
AG0009B7
Chemical Name:
1,2-Benzenediol, 4-[2-[4-(4-cyclopentylphenyl)-1-piperazinyl]ethyl]-, (2Z)-2-butenedioate (1:1) (salt) (9CI)
CAS Number:
113682-11-4
Molecular Formula:
C27H36N2O6
Molecular Weight:
484.5845
IUPAC Name:
(E)-but-2-enedioic acid;4-[2-[4-(4-cyclopentylphenyl)piperazin-1-yl]ethyl]benzene-1,2-diol
InChI:
InChI=1S/C23H30N2O2.C4H4O4/c26-22-10-5-18(17-23(22)27)11-12-24-13-15-25(16-14-24)21-8-6-20(7-9-21)19-3-1-2-4-19;5-3(6)1-2-4(7)8/h5-10,17,19,26-27H,1-4,11-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChI Key:
QPWWZCMEBZSOAS-WLHGVMLRSA-N
SMILES:
Oc1cc(CCN2CCN(CC2)c2ccc(cc2)C2CCCC2)ccc1O.OC(=O)CCC(=O)O
Properties
Complexity:
557
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
482.242g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
482.577g/mol
Monoisotopic Mass:
482.242g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
122A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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