bis((2E)-but-2-enedioic acid); N-(3-{[3-(dimethylamino)propyl]amino}propyl)pyridine-4-carboxamide

• ChemBase ID: 24180
• Molecular Formular: C22H32N4O9
• Molecular Mass: 496.51088
• Monoisotopic Mass: 496.21692862
• SMILES: c1(C(=O)NCCCNCCCN(C)C)ccncc1.OC(=O)/C=C/C(=O)O.OC(=O)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/C(=O)O.OC(=O)/C=C/C(=O)O.CN(CCCNCCCNC(=O)c1ccncc1)C
• InChI: InChI=1S/C14H24N4O.2C4H4O4/c1-18(2)12-4-8-15-7-3-9-17-14(19)13-5-10-16-11-6-13;2*5-3(6)1-2-4(7)8/h5-6,10-11,15H,3-4,7-9,12H2,1-2H3,(H,17,19);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
• InChIKey: JHXUXKIVWHIOHB-LVEZLNDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((2E)-but-2-enedioic acid); N-(3-{[3-(dimethylamino)propyl]amino}propyl)pyridine-4-carboxamide
• IUPAC Traditional name: N-(3-{[3-(dimethylamino)propyl]amino}propyl)pyridine-4-carboxamide; bis(fumaric acid)
• Synonyms: N-[3-(3-Dimethylamino-propylamino)-propyl]-isonicotinamide disuccinate

Database IDs

• MDL Number: MFCD14707637
• PubChem SID: 160987487
• PubChem CID: 5732942

CALCULATED PROPERTIES

• Acid pKa: 14.17413
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -6.1385417
• LogD (pH = 7.4): -3.9805405
• Log P: -0.39594966
• Molar Refractivity: 78.3505 cm^3
• Polarizability: 30.047344 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false