2-(4-methylphenyl)-2,4-diphosphono-pentanedioic acid; pentan-1-amine

Systemtic Name: 2-(4-methylphenyl)-2,4-diphosphono-pentanedioic acid; pentan-1-amine Openeye Name: 2,4-diphosphono-2-(p-tolyl)pentanedioic acid; pentan-1-amine CAS Name: 2-(4-methylphenyl)-2,4-diphosphonopentanedioic acid; 1-pentanamine IUPAC Name: 2-(4-methylphenyl)-2,4-diphosphonopentanedioic acid; pentan-1-amine Traditional Name: amylamine; 2,4-diphosphono-2-(p-tolyl)glutaric acid Formula: C17H29NO10P2 MolecularWeight: 469.360382

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCN.CC1=CC=C(C=C1)C(CC(C(=O)O)P(=O)(O)O)(C(=O)O)P(=O)(O)O

Isomeric SMILES

CCCCCN.CC1=CC=C(C=C1)C(CC(C(=O)O)P(=O)(O)O)(C(=O)O)P(=O)(O)O

InChI

InChI=1S/C12H16O10P2.C5H13N/c1-7-2-4-8(5-3-7)12(11(15)16,24(20,21)22)6-9(10(13)14)23(17,18)19;1-2-3-4-5-6/h2-5,9H,6H2,1H3,(H,13,14)(H,15,16)(H2,17,18,19)(H2,20,21,22);2-6H2,1H3