Dibenzo(b,f)thiepin-10-carbonitrile, 10,11-dihydro-11-(3-(dimethylamino)propyl)-, cis-, ethanedioate (1:1)

HCID 55586

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Basic information

CAS: 87033-51-0
Standard SMILES: CN(C)CCCC1c2ccccc2Sc2ccccc2C1C#N.O=C([O-])C(=O)O
InChIKey: YNWDETZEXVPRAI-UHFFFAOYSA-M
Molecular formula: C22H23N2O4S-
Average molar mass: 411.5 g/mol
Monoisotopic mass: 411.13785339

Names & identifiers

Preferred name: Dibenzo(b,f)thiepin-10-carbonitrile, 10,11-dihydro-11-(3-(dimethylamino)propyl)-, cis-, ethanedioate (1:1)
IUPAC: 6-[3-(dimethylamino)propyl]-5,6-dihydrobenzo[b][1]benzothiepine-5-carbonitrile;2-hydroxy-2-oxoacetate

Names & synonyms

87033-51-0Dibenzo(b,f)thiepin-10-carbonitrile, 10,11-dihydro-11-(3-(dimethylamino)propyl)-, cis-, ethanedioate (1:1)RefChem:1083341cis-11-(3-Dimethylaminopropyl)-10,11-dihydrodibenzo(b,f)thiepin-10-carbonitrile oxalate

Database identifiers

CAS: 87033-51-0
PubChem CID: 55586

Properties

Computed structural properties

Topological polar surface area: 130 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 4
Heavy atoms: 29
Formal charge: -1
Complexity: 505

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