[4-[2-[4-(7-oxidanylidene-1,4-diazepin-1-ium-1-yl)butyl-propyl-amino]propyl]phenyl] propane-2-sulfonate

Systemtic Name: [4-[2-[4-(7-oxidanylidene-1,4-diazepin-1-ium-1-yl)butyl-propyl-amino]propyl]phenyl] propane-2-sulfonate Openeye Name: [4-[2-[4-(7-oxo-1,4-diazepin-1-ium-1-yl)butyl-propyl-amino]propyl]phenyl] propane-2-sulfonate CAS Name: 2-propanesulfonic acid IUPAC Name: [4-[2-[4-(7-oxo-1,4-diazepin-1-ium-1-yl)butyl-propylamino]propyl]phenyl] propane-2-sulfonate Traditional Name: propane-2-sulfonic acid [4-[2-[4-(7-keto-1,4-diazepin-1-ium-1-yl)butyl-propyl-amino]propyl]phenyl] ester Formula: C24H36N3O4S+ MolecularWeight: 462.62534

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Descriptors Computed from Structure

Canonical SMILES:

CCCN(CCCC[N+]1=CC=NC=CC1=O)C(C)CC2=CC=C(C=C2)OS(=O)(=O)C(C)C

Isomeric SMILES

CCCN(CCCC[N+]1=CC=NC=CC1=O)C(C)CC2=CC=C(C=C2)OS(=O)(=O)C(C)C

InChI

InChI=1S/C24H36N3O4S/c1-5-15-26(16-6-7-17-27-18-14-25-13-12-24(27)28)21(4)19-22-8-10-23(11-9-22)31-32(29,30)20(2)3/h8-14,18,20-21H,5-7,15-17,19H2,1-4H3/q+1