CAS 23476-83-7|3,12-bis(3-chloro-2-hydroxypropyl)-3,6$l^{5},9$l^{5},12-tetraazadispiro[5.2.5^{9}.2^{6}]hexadecane-6,9-bis(ylium) dichloride|3,12-Bis(3-chloro-2-hydroxypropyl)-3,12-diaza-6,9-diazonia...

General Information

Structure

Molecular Formula

C₁₈H₃₆Cl₄N₄O₂

Molecular Mass

482.31604

Exact Mass

480.15923713

Charge

InChI

InChI=1S/C18H36Cl2N4O2.2ClH/c19-13-17(25)15-21-1-5-23(6-2-21)9-11-24(12-10-23)7-3-22(4-8-24)16-18(26)14-20;;/h17-18,25-26H,1-16H2;2*1H/q+2;;/p-2

InChIKey

QZJPEEOEZVHUAE-UHFFFAOYSA-L

Canonic Smiles

ClCC(CN1CC[N+]2(CC1)CC[N+]1(CC2)CCN(CC1)CC(CCl)O)O.[Cl-].[Cl-]

Isomeric Smiles

[N+]12(CC[N+]3(CC1)CCN(CC(O)CCl)CC3)CCN(CC(O)CCl)CC2.[Cl-].[Cl-]

Calculated Properties

JChem

Acid pKa

13.705792

H Acceptors

H Donor

LogD (pH = 5.5)

-8.53721

LogD (pH = 7.4)

-8.524988

Log P

-8.524836

Molar Refractivity

130.5772

Polarizability

42.60699

Polar Surface Area

46.94

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Academic Data

Commercial Catalog

Data Source

Names and Identifiers

IUPAC name

3,12-bis(3-chloro-2-hydroxypropyl)-3,6$l^{5},9$l^{5},12-tetraazadispiro[5.2.5^{9}.2^{6}]hexadecane-6,9-bis(ylium) dichloride 3,12-bis(3-chloro-2-hydroxypropyl)-3,6λ⁵,9λ⁵,12-tetraazadispiro[5.2.5⁹.2⁶]hexadecane-6,9-bis(ylium) dichloride

Synonyms

3,12-Bis(3-chloro-2-hydroxypropyl)-3,12-diaza-6,9-diazoniadispiro[5.2.5.2]hexadecane dichlorideProspidium chlorideProspidine3,12-Bis(3-chloro-2-hydroxypropyl)-3,12-diaza-6,9-diazoniadispiro[5.2.5.2]hexadecane DichlorideNSC 1661003,12-Bis(3-chloro-2-hydroxypropyl)-3,6,9,12-tetraazadispiro[5.2.5.2]hexadecan-6,9-ium ChlorideProspidin

IUPAC Traditional name

Names and Identifiers

Registration numbers

CAS Number

PubChem CID

Wikipedia Title

CHEMBL

MDL Number