(3-aminopropyl)({4-[(3-aminopropyl)azaniumyl]butyl})azanium didihydrogen phosphate

• ChemBase ID: 102213
• Molecular Formular: C10H32N4O8P2
• Molecular Mass: 398.330602
• Monoisotopic Mass: 398.16953726
• SMILES: NCCC[NH2+]CCCC[NH2+]CCCN.OP(=O)(O)[O-].OP(=O)(O)[O-]
• Canonical SMILES: [O-]P(=O)(O)O.[O-]P(=O)(O)O.NCCC[NH2+]CCCC[NH2+]CCCN
• InChI: InChI=1S/C10H26N4.2H3O4P/c11-5-3-9-13-7-1-2-8-14-10-4-6-12;2*1-5(2,3)4/h13-14H,1-12H2;2*(H3,1,2,3,4)
• InChIKey: GOQWEECJRRZEHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-aminopropyl)({4-[(3-aminopropyl)azaniumyl]butyl})azanium didihydrogen phosphate
• IUPAC Traditional name: (3-aminopropyl)({4-[(3-aminopropyl)aminio]butyl})azanium didihydrogenphosphate ion
• Synonyms: Spermine phosphate; SPERMINE

Database IDs

• CAS Number: 3891-79-0
• EC Number: 223-441-2
• PubChem SID: 162088612
• PubChem CID: 77503

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 4
• LogD (pH = 5.5): -13.23318
• LogD (pH = 7.4): -9.554461
• Log P: -1.4540076
• Molar Refractivity: 85.388 cm^3
• Polarizability: 25.141655 Å^3
• Polar Surface Area: 85.26 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 02100573

Diphosphate Salt