Compound C21H22N2O4S

2-(11-cyano-6H-benzo[c][1]benzothiepin-11-yl)ethyl-dimethylazanium;2-hydroxy-2-oxoacetate

CAS: 87997-49-7

Molecular Formula	`C21H22N2O4S`
Molecular Weight	398.5 g/mol
Topological Polar Surface Area	131.0 A2
Hydrogen Bond Donors	2
Hydrogen Bond Acceptors	6
Rotatable Bonds	3
Exact Mass	398.13004
Heavy Atoms	28
Complexity	504.0

Chemical Identifiers

CAS Number	87997-49-7
SMILES	`C[NH+](C)CCC1(C2=CC=CC=C2CSC3=CC=CC=C31)C#N.C(=O)(C(=O)[O-])O`
InChIKey	`JBJGHWZXZBQYOA-UHFFFAOYSA-N`

📖 Product Overview

Compound C21H22N2O4S (CAS: 87997-49-7) is a chemical compound with molecular formula C21H22N2O4S and molecular weight 398.5 g/mol. Its IUPAC systematic name is 2-(11-cyano-6H-benzo[c][1]benzothiepin-11-yl)ethyl-dimethylazanium;2-hydroxy-2-oxoacetate. Topological Polar Surface Area 131.0 A2 Hydrogen Bond Donors 2 Hydrogen Bond Acceptors 6 Rotatable Bonds 3 Exact Mass 398.13004 Heavy Atoms 28 Complexity 504.0 InChI Key: JBJGHWZXZBQYOA-UHFFFAOYSA-N. SMILES: C[NH+](C)CCC1(C2=CC=CC=C2CSC3=CC=CC=C31)C#N.C(=O)(C(=O)[O-])O.

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