7-chloro-1-[[4-[2-[4-[[7-chloro-4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide

C48H40Br2Cl4N4 — CID 11251673

IUPAC7-chloro-1-[[4-[2-[4-[[7-chloro-4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide
SMILESCN(c1ccc(Cl)cc1)c1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N(C)c5ccc(Cl)cc5)c5ccc(Cl)cc54)cc3)cc2)c2cc(Cl)ccc12.[Br-].[Br-]
InChIInChI=1S/C48H40Cl4N4.2BrH/c1-53(41-19-13-37(49)14-20-41)45-25-27-55(47-29-39(51)17-23-43(45)47)31-35-9-5-33(6-10-35)3-4-34-7-11-36(12-8-34)32-56-28-26-46(44-24-18-40(52)30-48(44)56)54(2)42-21-15-38(50)16-22-42;;/h5-30H,3-4,31-32H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyWTALFSHAFDAHOA-UHFFFAOYSA-L
MW974.50 g/mol
LogP6.61
Rot. Bonds11

About 7-chloro-1-[[4-[2-[4-[[7-chloro-4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide

7-chloro-1-[[4-[2-[4-[[7-chloro-4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide (PubChem CID 11251673) has the molecular formula C48H40Br2Cl4N4 and a molecular weight of 974.50 g/mol. Its IUPAC name is 7-chloro-1-[[4-[2-[4-[[7-chloro-4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide.

Molecular Properties

Compound Name7-chloro-1-[[4-[2-[4-[[7-chloro-4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide
PubChem CID11251673
Molecular FormulaC48H40Br2Cl4N4
Molecular Weight974.50 g/mol
Exact Mass970.04
IUPAC Name7-chloro-1-[[4-[2-[4-[[7-chloro-4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide
SMILESCN(c1ccc(Cl)cc1)c1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N(C)c5ccc(Cl)cc5)c5ccc(Cl)cc54)cc3)cc2)c2cc(Cl)ccc12.[Br-].[Br-]
InChIInChI=1S/C48H40Cl4N4.2BrH/c1-53(41-19-13-37(49)14-20-41)45-25-27-55(47-29-39(51)17-23-43(45)47)31-35-9-5-33(6-10-35)3-4-34-7-11-36(12-8-34)32-56-28-26-46(44-24-18-40(52)30-48(44)56)54(2)42-21-15-38(50)16-22-42;;/h5-30H,3-4,31-32H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyWTALFSHAFDAHOA-UHFFFAOYSA-L
XLogP6.61
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.50
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 7-chloro-1-[[4-[2-[4-[[7-chloro-4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide with MolForge

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Related Compounds

Piperaquine
CID 122262
Rsm-932A
CID 11239948
7-Chloro-4-(4-methyl-1-piperazinyl)quinoline
CID 7275193
6-chloro-N-{8-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]octyl}-1,2,3,4-tetrahydroacridin-9-amine
CID 9851127
N,N'-Bis-(6-chloro-1,2,3,4-tetrahydro-acridin-9-yl)-heptane-1,7-diamine
CID 9894056
{3-[(6-Chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]propyl}[3-({7-chloro-15-methyl-10-azatetracyclo[11.3.1.0^{2,11}.0^{4,9}]heptadeca-2(11),3,5,7,9,14-hexaen-3-yl}amino)propyl]methylamine trihydrochloride
CID 23644656
6-chloro-N-{6-[(6-chloro-1,2,3,4-tetrahydroacridin-9-yl)amino]hexyl}-1,2,3,4-tetrahydroacridin-9-amine
CID 23644777
Lys01
CID 70673567
trans-(1R,2R)-1-N,2-N-bis(7-chloroquinolin-4-yl)cyclohexane-1,2-diamine
CID 9910932
1,3-Cyclohexanediamine,N,N'-bis(7-chloro-4-quinolinyl)-, trans-(9CI)
CID 10478229
N-[2-(4-benzhydrylpiperazin-1-yl)ethyl]-7-chloro-quinolin-4-amine
CID 11995820
N-[[4-[[benzyl(methyl)amino]methyl]phenyl]methyl]-7-chloro-quinolin-4-amine
CID 44819634

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[[4-[2-[4-[[7-chloro-4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide?
The IUPAC name of 7-chloro-1-[[4-[2-[4-[[7-chloro-4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide (CID 11251673) is 7-chloro-1-[[4-[2-[4-[[7-chloro-4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide.
What is the SMILES notation for 7-chloro-1-[[4-[2-[4-[[7-chloro-4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide?
The canonical SMILES for 7-chloro-1-[[4-[2-[4-[[7-chloro-4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide is CN(c1ccc(Cl)cc1)c1cc[n+](Cc2ccc(CCc3ccc(C[n+]4ccc(N(C)c5ccc(Cl)cc5)c5ccc(Cl)cc54)cc3)cc2)c2cc(Cl)ccc12.[Br-].[Br-].
What is the InChIKey of 7-chloro-1-[[4-[2-[4-[[7-chloro-4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide?
The InChIKey is WTALFSHAFDAHOA-UHFFFAOYSA-L. The full InChI is InChI=1S/C48H40Cl4N4.2BrH/c1-53(41-19-13-37(49)14-20-41)45-25-27-55(47-29-39(51)17-23-43(45)47)31-35-9-5-33(6-10-35)3-4-34-7-11-36(12-8-34)32-56-28-26-46(44-24-18-40(52)30-48(44)56)54(2)42-21-15-38(50)16-22-42;;/h5-30H,3-4,31-32H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 7-chloro-1-[[4-[2-[4-[[7-chloro-4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide?
7-chloro-1-[[4-[2-[4-[[7-chloro-4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide has a molecular weight of 974.50 g/mol, XLogP of 6.61, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-[[4-[2-[4-[[7-chloro-4-(4-chloro-N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]ethyl]phenyl]methyl]-N-(4-chlorophenyl)-N-methylquinolin-1-ium-4-amine dibromide is sourced from PubChem (CID 11251673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).