4-[(3-{[3-(dimethylamino)propyl]amino}propyl)amino]-2H-chromen-2-one hydrochloride

• ChemBase ID: 220159
• Molecular Formular: C17H26ClN3O2
• Molecular Mass: 339.86024
• Monoisotopic Mass: 339.17135477
• SMILES: c1c(c2c(oc1=O)cccc2)NCCCNCCCN(C)C.Cl
• Canonical SMILES: CN(CCCNCCCNc1cc(=O)oc2c1cccc2)C.Cl
• InChI: InChI=1S/C17H25N3O2.ClH/c1-20(2)12-6-10-18-9-5-11-19-15-13-17(21)22-16-8-4-3-7-14(15)16;/h3-4,7-8,13,18-19H,5-6,9-12H2,1-2H3;1H
• InChIKey: PQCPUKBFASVKTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-{[3-(dimethylamino)propyl]amino}propyl)amino]-2H-chromen-2-one hydrochloride
• IUPAC Traditional name: 4-[(3-{[3-(dimethylamino)propyl]amino}propyl)amino]chromen-2-one hydrochloride

Database IDs

• PubChem SID: 164276069
• PubChem CID: 45371220

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.1564674
• LogD (pH = 7.4): -3.0971763
• Log P: 0.5993728
• Molar Refractivity: 90.3473 cm^3
• Polarizability: 34.619976 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds