[4-({7-chloro-2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-4-yl}amino)pentyl]diethylamine; tris(phosphoric acid)

• ChemBase ID: 12488
• Molecular Formular: C26H40Cl2N3O12P3
• Molecular Mass: 750.435983
• Monoisotopic Mass: 749.12018899
• SMILES: c1(ccc2c(c1)nc(cc2NC(C)CCCN(CC)CC)/C=C/c1c(cccc1)Cl)Cl.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
• Canonical SMILES: OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O.CCN(CCCC(Nc1cc(/C=C/c2ccccc2Cl)nc2c1ccc(c2)Cl)C)CC
• InChI: InChI=1S/C26H31Cl2N3.3H3O4P/c1-4-31(5-2)16-8-9-19(3)29-26-18-22(14-12-20-10-6-7-11-24(20)28)30-25-17-21(27)13-15-23(25)26;3*1-5(2,3)4/h6-7,10-15,17-19H,4-5,8-9,16H2,1-3H3,(H,29,30);3*(H3,1,2,3,4)/b14-12+
• InChIKey: NHNXMYYNFQHZMQ-XPGLNUPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-({7-chloro-2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-4-yl}amino)pentyl]diethylamine; tris(phosphoric acid)
• IUPAC Traditional name: [4-({7-chloro-2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-4-yl}amino)pentyl]diethylamine; tris(phosphoric acid)
• Synonyms: N-*4*-{7-Chloro-2-[2-(2-chloro-phenyl)-vinyl]-quin olin-4-yl}-N*1*,N*1*-diethyl-pentane-1,4-diamine; (E)-N4-(7-chloro-2-(2-chlorostyryl)quinolin-4-yl)-N1,N1-diethylpentane-1,4-diamine tris(phosphate)

Database IDs

• CAS Number: 10023-54-8
• MDL Number: MFCD01709344
• PubChem SID: 160975795
• PubChem CID: 6444420

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3712182
• LogD (pH = 7.4): 4.176549
• Log P: 7.111428
• Molar Refractivity: 136.2355 cm^3
• Polarizability: 53.135983 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 223-225°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Salt Data: 3 H3PO4

DETAILS

InterBioScreen - BB_SC-0299

Racemic