8-[[Bis(2-methylpropyl)azaniumyl]methyl]-3-(2-chlorophenyl)-4-oxochromen-7-olate

HCID 3920157

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Basic information

CAS: 431074-73-6
Standard SMILES: CC(C)C[NH+](Cc1c([O-])ccc2c(=O)c(-c3ccccc3Cl)coc12)CC(C)C
InChIKey: IPNVJFQXZQLLBQ-UHFFFAOYSA-N
Molecular formula: C24H28ClNO3
Average molar mass: 413.9 g/mol
Monoisotopic mass: 413.1757714

Names & identifiers

Preferred name: 8-[[Bis(2-methylpropyl)azaniumyl]methyl]-3-(2-chlorophenyl)-4-oxochromen-7-olate
IUPAC: 8-[[bis(2-methylpropyl)azaniumyl]methyl]-3-(2-chlorophenyl)-4-oxochromen-7-olate

Names & synonyms

8-{[bis(2-methylpropyl)ammonio]methyl}-3-(2-chlorophenyl)-4-oxo-4H-chromen-7-olateSTK562898AKOS0054887318-[[bis(2-methylpropyl)azaniumyl]methyl]-3-(2-chlorophenyl)-4-oxochromen-7-olate

Database identifiers

CAS: 431074-73-6
PubChem CID: 3920157

Properties

Computed structural properties

XLogP: 7.1
Topological polar surface area: 53.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 7
Heavy atoms: 29
Formal charge: 0
Complexity: 581

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