SN 6999

HCID 149449

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Basic information

CAS: 68772-09-8
Standard SMILES: C[n+]1ccc(Nc2ccc(NC(=O)c3ccc(Nc4cc[n+](C)c5ccccc45)cc3)cc2)cc1.[Br-].[Br-]
InChIKey: MXQBWFSZUBMINA-UHFFFAOYSA-N
Molecular formula: C29H27Br2N5O
Average molar mass: 621.4 g/mol
Monoisotopic mass: 619.05824

Overview

structure given in first source; RN given refers to parent cpd

Names & identifiers

Preferred name: SN 6999
IUPAC: N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide dibromide

Names & synonyms

SN 6999SN-6999RefChem:93187888837-63-2Quinolinium, 1-methyl-4-(p-((p-((1-methylpyridinium-4-yl)amino)phenyl)carbamoyl)anilino)-, dibromide68772-09-8SCHEMBL4632989CHEMBL3230739N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]-4-[(1-methylquinolin-1-ium-4-yl)amino]benzamide;dibromide

Database identifiers

CAS: 68772-09-8
PubChem CID: 149449
ChEMBL: CHEMBL3230739

Properties

Computed structural properties

Topological polar surface area: 60.9 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 37
Formal charge: 0
Complexity: 664

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Compound notes

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