5-methyl-3,8-dinitro-dodecanoic acid; 6-phenylphenanthridin-5-ium; chloride

Systemtic Name: 5-methyl-3,8-dinitro-dodecanoic acid; 6-phenylphenanthridin-5-ium; chloride Openeye Name: 5-methyl-3,8-dinitro-dodecanoic acid; 6-phenylphenanthridin-5-ium; chloride CAS Name: 5-methyl-3,8-dinitrododecanoic acid; 6-phenylphenanthridin-5-ium; chloride IUPAC Name: 5-methyl-3,8-dinitrododecanoic acid; 6-phenylphenanthridin-5-ium; chloride Traditional Name: 5-methyl-3,8-dinitro-lauric acid; 6-phenylphenanthridin-5-ium; chloride Formula: C32H38ClN3O6 MolecularWeight: 596.11362

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CCC(C)CC(CC(=O)O)[N+](=O)[O-])[N+](=O)[O-].C1=CC=C(C=C1)C2=[NH+]C3=CC=CC=C3C4=CC=CC=C42.[Cl-]

Isomeric SMILES

CCCCC(CCC(C)CC(CC(=O)O)[N+](=O)[O-])[N+](=O)[O-].C1=CC=C(C=C1)C2=[NH+]C3=CC=CC=C3C4=CC=CC=C42.[Cl-]

InChI

InChI=1S/C19H13N.C13H24N2O6.ClH/c1-2-8-14(9-3-1)19-17-12-5-4-10-15(17)16-11-6-7-13-18(16)20-19;1-3-4-5-11(14(18)19)7-6-10(2)8-12(15(20)21)9-13(16)17;/h1-13H;10-12H,3-9H2,1-2H3,(H,16,17);1H