3,6,9-tris(azanyl)-6-(carboxymethyl)-3-[(2-isothiocyanatophenyl)methyl]-8-methyl-undecanedioic acid

Systemtic Name: 3,6,9-tris(azanyl)-6-(carboxymethyl)-3-[(2-isothiocyanatophenyl)methyl]-8-methyl-undecanedioic acid Openeye Name: 3,6,9-triamino-6-(carboxymethyl)-3-[(2-isothiocyanatophenyl)methyl]-8-methyl-undecanedioic acid CAS Name: 3,6,9-triamino-6-(carboxymethyl)-3-[(2-isothiocyanatophenyl)methyl]-8-methylundecanedioic acid IUPAC Name: 3,6,9-triamino-6-(carboxymethyl)-3-[(2-isothiocyanatophenyl)methyl]-8-methylundecanedioic acid Traditional Name: 3,6,9-triamino-6-(carboxymethyl)-3-(2-isothiocyanatobenzyl)-8-methyl-undecanedioic acid Formula: C22H32N4O6S MolecularWeight: 480.57768

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Descriptors Computed from Structure

Canonical SMILES:

CC(CC(CCC(CC1=CC=CC=C1N=C=S)(CC(=O)O)N)(CC(=O)O)N)C(CC(=O)O)N

Isomeric SMILES

CC(CC(CCC(CC1=CC=CC=C1N=C=S)(CC(=O)O)N)(CC(=O)O)N)C(CC(=O)O)N

InChI

InChI=1S/C22H32N4O6S/c1-14(16(23)8-18(27)28)9-21(24,11-19(29)30)6-7-22(25,12-20(31)32)10-15-4-2-3-5-17(15)26-13-33/h2-5,14,16H,6-12,23-25H2,1H3,(H,27,28)(H,29,30)(H,31,32)