2-{[4,10-bis(carboxymethyl)-7-[(1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetraazacyclododecan-1-yl]methyl}pyridin-1-ium-1-olate

• ChemBase ID: 162382
• Molecular Formular: C24H34N6O6
• Molecular Mass: 502.56336
• Monoisotopic Mass: 502.25398284
• SMILES: N1(CCN(CCN(CCN(CC1)Cc1[n+](cccc1)[O-])CC(=O)O)Cc1[n+](cccc1)[O-])CC(=O)O
• Canonical SMILES: OC(=O)CN1CCN(CCN(CCN(CC1)Cc1cccc[n+]1[O-])CC(=O)O)Cc1cccc[n+]1[O-]
• InChI: InChI=1S/C24H34N6O6/c31-23(32)19-27-13-9-25(17-21-5-1-3-7-29(21)35)10-14-28(20-24(33)34)16-12-26(11-15-27)18-22-6-2-4-8-30(22)36/h1-8H,9-20H2,(H,31,32)(H,33,34)
• InChIKey: RXPIRPIYDSVSOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4,10-bis(carboxymethyl)-7-[(1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetraazacyclododecan-1-yl]methyl}pyridin-1-ium-1-olate
• IUPAC Traditional name: 2-{[4,10-bis(carboxymethyl)-7-[(1-oxidopyridin-1-ium-2-yl)methyl]-1,4,7,10-tetraazacyclododecan-1-yl]methyl}pyridin-1-ium-1-olate
• Synonyms: 4,10-Bis[(1-oxido-2-pyridinyl)methyl]-1,4,7,10-tetraazacyclododecane-1,7-diacetic Acid

Database IDs

• CAS Number: 1187176-56-2
• PubChem SID: 162256517
• PubChem CID: 71314101

CALCULATED PROPERTIES

• Acid pKa: 0.42268655
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): -7.061398
• LogD (pH = 7.4): -7.080354
• Log P: -7.0612926
• Molar Refractivity: 136.228 cm^3
• Polarizability: 51.298676 Å^3
• Polar Surface Area: 138.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dimethylformamide; DMSO
• Apperance: Light Brown Solid

DETAILS

Toronto Research Chemicals - B512560

Precursor to chelating agents.