2-[3-(cycloheptylsulfonylamino)-2-nitro-phenyl]ethyl-decyl-heptyl-methyl-azanium phosphate

Systemtic Name: 2-[3-(cycloheptylsulfonylamino)-2-nitro-phenyl]ethyl-decyl-heptyl-methyl-azanium phosphate Openeye Name: 2-[3-(cycloheptylsulfonylamino)-2-nitro-phenyl]ethyl-decyl-heptyl-methyl-ammonium phosphate CAS Name: 2-[3-(cycloheptylsulfonylamino)-2-nitrophenyl]ethyl-decyl-heptyl-methylammonium phosphate IUPAC Name: 2-[3-(cycloheptylsulfonylamino)-2-nitrophenyl]ethyl-decyl-heptyl-methylazanium phosphate Traditional Name: 2-[3-(cycloheptylsulfonylamino)-2-nitro-phenyl]ethyl-decyl-heptyl-methyl-ammonium phosphate Formula: C99H180N9O16PS3 MolecularWeight: 1879.707961

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCC[N+](C)(CCCCCCC)CCC1=C(C(=CC=C1)NS(=O)(=O)C2CCCCCC2)[N+](=O)[O-].CCCCCCCCCC[N+](C)(CCCCCCC)CCC1=C(C(=CC=C1)NS(=O)(=O)C2CCCCCC2)[N+](=O)[O-].CCCCCCCCCC[N+](C)(CCCCCCC)CCC1=C(C(=CC=C1)NS(=O)(=O)C2CCCCCC2)[N+](=O)[O-].[O-]P(=O)([O-])[O-]

Isomeric SMILES

CCCCCCCCCC[N+](C)(CCCCCCC)CCC1=C(C(=CC=C1)NS(=O)(=O)C2CCCCCC2)[N+](=O)[O-].CCCCCCCCCC[N+](C)(CCCCCCC)CCC1=C(C(=CC=C1)NS(=O)(=O)C2CCCCCC2)[N+](=O)[O-].CCCCCCCCCC[N+](C)(CCCCCCC)CCC1=C(C(=CC=C1)NS(=O)(=O)C2CCCCCC2)[N+](=O)[O-].[O-]P(=O)([O-])[O-]

InChI

InChI=1S/3C33H60N3O4S.H3O4P/c3*1-4-6-8-10-11-12-16-20-28-36(3,27-19-15-9-7-5-2)29-26-30-22-21-25-32(33(30)35(37)38)34-41(39,40)31-23-17-13-14-18-24-31;1-5(2,3)4/h3*21-22,25,31,34H,4-20,23-24,26-29H2,1-3H3;(H3,1,2,3,4)/q3*+1;/p-3