3-(1,3-Dioxobenzo[de]isoquinolin-2-yl)propyl-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethyl-ammonio]hexyl]-dimethyl-ammonium

HCID 405252

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Basic information

CAS: 767625-84-3
Standard SMILES: C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cccc3cccc(c23)C1=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: WNTBFLNHQQTHSU-UHFFFAOYSA-N
Molecular formula: C40H48N4O4+2
Average molar mass: 648.8 g/mol
Monoisotopic mass: 648.36755603

Names & identifiers

Preferred name: 3-(1,3-Dioxobenzo[de]isoquinolin-2-yl)propyl-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethyl-ammonio]hexyl]-dimethyl-ammonium
IUPAC: 3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium

Names & synonyms

WB 64WB64NCGC00016096-01Lopac-W-4761Lopac0_001268cid_405251CHEMBL1182747BDBM80806DTXSID601018012CCG-205341NCGC00016096-02NCGC00016096-03

Show more names

NCGC00162384-013-(1,3-Dioxobenzo[de]isoquinolin-2-yl)propyl-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethyl-ammonio]hexyl]-dimethyl-ammonium767625-84-33-(1,3-diketobenzo[de]isoquinolin-2-yl)propyl-[6-[3-(1,3-diketobenzo[de]isoquinolin-2-yl)propyl-dimethyl-ammonio]hexyl]-dimethyl-ammonium;bromide3-(1,3-dioxo-2-benzo[de]isoquinolinyl)propyl-[6-[3-(1,3-dioxo-2-benzo[de]isoquinolinyl)propyl-dimethylammonio]hexyl]-dimethylammonium;bromide3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-[6-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl-dimethylazaniumyl]hexyl]-dimethylazanium;bromide3-[1,3-bis(oxidanylidene)benzo[de]isoquinolin-2-yl]propyl-[6-[3-[1,3-bis(oxidanylidene)benzo[de]isoquinolin-2-yl]propyl-dimethyl-azaniumyl]hexyl]-dimethyl-azanium;bromideN,N'-Bis[3-(1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl)propyl]-N,N,N',N'-tetramethyl-1,6-hexanebis(aminium)

Database identifiers

CAS: 767625-84-3
PubChem CID: 405252
DTXSID: DTXSID601018012
ChEMBL: CHEMBL1182747
Nikkaji: J1.330.630C

Properties

Computed structural properties

XLogP: 6.3
Topological polar surface area: 74.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 15
Heavy atoms: 48
Formal charge: 2
Complexity: 1,030

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