7-chloro-1-[[3-[3-[[7-chloro-4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-N-phenylquinolin-1-ium-4-amine dibromide

C46H38Br2Cl2N4 — CID 11400295

IUPAC7-chloro-1-[[3-[3-[[7-chloro-4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-N-phenylquinolin-1-ium-4-amine dibromide
SMILESCN(c1ccccc1)c1cc[n+](Cc2cccc(-c3cccc(C[n+]4ccc(N(C)c5ccccc5)c5ccc(Cl)cc54)c3)c2)c2cc(Cl)ccc12.[Br-].[Br-]
InChIInChI=1S/C46H38Cl2N4.2BrH/c1-49(39-15-5-3-6-16-39)43-23-25-51(45-29-37(47)19-21-41(43)45)31-33-11-9-13-35(27-33)36-14-10-12-34(28-36)32-52-26-24-44(42-22-20-38(48)30-46(42)52)50(2)40-17-7-4-8-18-40;;/h3-30H,31-32H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyFHPFLXTUHHGXNB-UHFFFAOYSA-L
MW877.55 g/mol
LogP5.18
Rot. Bonds9

About 7-chloro-1-[[3-[3-[[7-chloro-4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-N-phenylquinolin-1-ium-4-amine dibromide

7-chloro-1-[[3-[3-[[7-chloro-4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-N-phenylquinolin-1-ium-4-amine dibromide (PubChem CID 11400295) has the molecular formula C46H38Br2Cl2N4 and a molecular weight of 877.55 g/mol. Its IUPAC name is 7-chloro-1-[[3-[3-[[7-chloro-4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-N-phenylquinolin-1-ium-4-amine dibromide.

Molecular Properties

Compound Name7-chloro-1-[[3-[3-[[7-chloro-4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-N-phenylquinolin-1-ium-4-amine dibromide
PubChem CID11400295
Molecular FormulaC46H38Br2Cl2N4
Molecular Weight877.55 g/mol
Exact Mass874.08
IUPAC Name7-chloro-1-[[3-[3-[[7-chloro-4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-N-phenylquinolin-1-ium-4-amine dibromide
SMILESCN(c1ccccc1)c1cc[n+](Cc2cccc(-c3cccc(C[n+]4ccc(N(C)c5ccccc5)c5ccc(Cl)cc54)c3)c2)c2cc(Cl)ccc12.[Br-].[Br-]
InChIInChI=1S/C46H38Cl2N4.2BrH/c1-49(39-15-5-3-6-16-39)43-23-25-51(45-29-37(47)19-21-41(43)45)31-33-11-9-13-35(27-33)36-14-10-12-34(28-36)32-52-26-24-44(42-22-20-38(48)30-46(42)52)50(2)40-17-7-4-8-18-40;;/h3-30H,31-32H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyFHPFLXTUHHGXNB-UHFFFAOYSA-L
XLogP5.18
TPSA14.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.55
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[[3-[3-[[7-chloro-4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-N-phenylquinolin-1-ium-4-amine dibromide?
The IUPAC name of 7-chloro-1-[[3-[3-[[7-chloro-4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-N-phenylquinolin-1-ium-4-amine dibromide (CID 11400295) is 7-chloro-1-[[3-[3-[[7-chloro-4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-N-phenylquinolin-1-ium-4-amine dibromide.
What is the SMILES notation for 7-chloro-1-[[3-[3-[[7-chloro-4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-N-phenylquinolin-1-ium-4-amine dibromide?
The canonical SMILES for 7-chloro-1-[[3-[3-[[7-chloro-4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-N-phenylquinolin-1-ium-4-amine dibromide is CN(c1ccccc1)c1cc[n+](Cc2cccc(-c3cccc(C[n+]4ccc(N(C)c5ccccc5)c5ccc(Cl)cc54)c3)c2)c2cc(Cl)ccc12.[Br-].[Br-].
What is the InChIKey of 7-chloro-1-[[3-[3-[[7-chloro-4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-N-phenylquinolin-1-ium-4-amine dibromide?
The InChIKey is FHPFLXTUHHGXNB-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H38Cl2N4.2BrH/c1-49(39-15-5-3-6-16-39)43-23-25-51(45-29-37(47)19-21-41(43)45)31-33-11-9-13-35(27-33)36-14-10-12-34(28-36)32-52-26-24-44(42-22-20-38(48)30-46(42)52)50(2)40-17-7-4-8-18-40;;/h3-30H,31-32H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 7-chloro-1-[[3-[3-[[7-chloro-4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-N-phenylquinolin-1-ium-4-amine dibromide?
7-chloro-1-[[3-[3-[[7-chloro-4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-N-phenylquinolin-1-ium-4-amine dibromide has a molecular weight of 877.55 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-[[3-[3-[[7-chloro-4-(N-methylanilino)quinolin-1-ium-1-yl]methyl]phenyl]phenyl]methyl]-N-methyl-N-phenylquinolin-1-ium-4-amine dibromide is sourced from PubChem (CID 11400295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).