[bis[(5-methyl-2-propan-2-yl-cyclohexyl)oxy]phosphoryl-pyridin-3-yl-methyl] 4-(azepan-1-yl)-3-nitro-benzoate

Systemtic Name: [bis[(5-methyl-2-propan-2-yl-cyclohexyl)oxy]phosphoryl-pyridin-3-yl-methyl] 4-(azepan-1-yl)-3-nitro-benzoate Openeye Name: [bis(2-isopropyl-5-methyl-cyclohexoxy)phosphoryl-(3-pyridyl)methyl] 4-(azepan-1-yl)-3-nitro-benzoate CAS Name: 4-(1-azepanyl)-3-nitrobenzoic acid [bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-(3-pyridinyl)methyl] ester IUPAC Name: [bis[(5-methyl-2-propan-2-ylcyclohexyl)oxy]phosphoryl-pyridin-3-ylmethyl] 4-(azepan-1-yl)-3-nitrobenzoate Traditional Name: 4-(azepan-1-yl)-3-nitro-benzoic acid [bis(2-isopropyl-5-methyl-cyclohexoxy)phosphoryl-(3-pyridyl)methyl] ester Formula: C39H58N3O7P MolecularWeight: 711.867481

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC(C(C1)OP(=O)(C(C2=CN=CC=C2)OC(=O)C3=CC(=C(C=C3)N4CCCCCC4)[N+](=O)[O-])OC5CC(CCC5C(C)C)C)C(C)C

Isomeric SMILES

CC1CCC(C(C1)OP(=O)(C(C2=CN=CC=C2)OC(=O)C3=CC(=C(C=C3)N4CCCCCC4)[N+](=O)[O-])OC5CC(CCC5C(C)C)C)C(C)C

InChI

InChI=1S/C39H58N3O7P/c1-26(2)32-16-13-28(5)22-36(32)48-50(46,49-37-23-29(6)14-17-33(37)27(3)4)39(31-12-11-19-40-25-31)47-38(43)30-15-18-34(35(24-30)42(44)45)41-20-9-7-8-10-21-41/h11-12,15,18-19,24-29,32-33,36-37,39H,7-10,13-14,16-17,20-23H2,1-6H3