CAS 4213-45-0|{4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl}bis(2-chloroethyl)amine dihydrochloride|2-Methoxy-6-chloro-9-[4-bis( β-chloroethyl)amino-1-methyl-butylamino]acridine|quinacrine m...

General Information

Structure

Molecular Formula

C₂₃H₃₀Cl₅N₃O

Molecular Mass

541.7688

Exact Mass

539.083151

Charge

InChI

InChI=1S/C23H28Cl3N3O.2ClH/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23;;/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28);2*1H

InChIKey

JETDZFFCRPFPDH-UHFFFAOYSA-N

Canonic Smiles

ClCCN(CCCl)CCCC(Nc1c2cc(OC)ccc2nc2c1ccc(c2)Cl)C.Cl.Cl

Isomeric Smiles

Cl.Cl.COc1cc2c(NC(C)CCCN(CCCl)CCCl)c3c(cc(Cl)cc3)nc2cc1

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

2.8562865

LogD (pH = 7.4)

4.74257

Log P

5.7669005

Molar Refractivity

128.1538

Polarizability

51.69156

Polar Surface Area

37.39

Rotatable Bonds

Lipinski's Rule of Five

false

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

{4-[(6-chloro-2-methoxyacridin-9-yl)amino]pentyl}bis(2-chloroethyl)amine dihydrochloride

Synonyms

2-Methoxy-6-chloro-9-[4-bis( β-chloroethyl)amino-1-methyl-butylamino]acridineQUINACRINE MUSTARD DIHYDROCHLORIDE氮芥喹丫因二盐酸盐9-[4-(Bis(2-chloroethyl)amino)-1-methylbutylamino]-6-chloro-2-methoxyacridine dihydrochloride2-Methoxy-6-chloro-9-(4-bis[β-chloroethyl]amino-1-methylbutylamino)acridine dihydrochlorideQuinacrine mustard dihydrochloride

IUPAC Traditional name

quinacrine mustard dihydrochloride

Names and Identifiers

Registration numbers

MDL Number

MFCD00043254

EC Number

224-140-9

Beilstein Number

3819822

PubChem SID

2489932916209278524853492