2-[(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-cyclohexen-1-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol

Systemtic Name: 2-[(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-cyclohexen-1-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol Openeye Name: 2-[(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-cyclohexen-1-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol CAS Name: 2-[[5,5-dimethyl-3-(1-piperidin-1-iumylidene)-1-cyclohexenyl]amino]-1-(4-nitrophenyl)propane-1,3-diol IUPAC Name: 2-[(5,5-dimethyl-3-piperidin-1-ium-1-ylidenecyclohexen-1-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol Traditional Name: 2-[(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-cyclohexen-1-yl)amino]-1-(4-nitrophenyl)propane-1,3-diol Formula: C22H32N3O4+ MolecularWeight: 402.50718

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC(=CC(=[N+]2CCCCC2)C1)NC(CO)C(C3=CC=C(C=C3)[N+](=O)[O-])O)C

Isomeric SMILES

CC1(CC(=CC(=[N+]2CCCCC2)C1)NC(CO)C(C3=CC=C(C=C3)[N+](=O)[O-])O)C

InChI

InChI=1S/C22H31N3O4/c1-22(2)13-17(12-19(14-22)24-10-4-3-5-11-24)23-20(15-26)21(27)16-6-8-18(9-7-16)25(28)29/h6-9,12,20-21,26-27H,3-5,10-11,13-15H2,1-2H3/p+1