CAS 10023-54-8|N-*4*-{7-Chloro-2-[2-(2-chloro-phenyl)-vinyl]-quin olin-4-yl}-N*1*,N*1*-diethyl-pentane-1,4-diamine|[4-({7-chloro-2-[(E)-2-(2-chlorophenyl)ethenyl]quinolin-4-yl}amino)pentyl]diethylam...

General Information

Structure

Molecular Formula

C₂₆H₄₀Cl₂N₃O₁₂P₃

Molecular Mass

750.435983

Exact Mass

749.12018899

Charge

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

Canonic Smiles

OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O.CCN(CCCC(Nc1cc(/C=C/c2ccccc2Cl)nc2c1ccc(c2)Cl)C)CC

Isomeric 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

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.3712182

LogD (pH = 7.4)

4.176549

Log P

7.111428

Molar Refractivity

136.2355

Polarizability

53.135983

Polar Surface Area

28.16

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

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)

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)

Names and Identifiers

Registration numbers

PubChem SID

160975795

PubChem CID

6444420

CAS Number

10023-54-8