7-chloro-N-methyl-N-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-amine bromide

C24H19BrClF3N2 — CID 162675117

IUPAC7-chloro-N-methyl-N-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-amine bromide
SMILESCN(c1ccccc1)c1cc[n+](Cc2ccc(C(F)(F)F)cc2)c2cc(Cl)ccc12.[Br-]
InChIInChI=1S/C24H19ClF3N2.BrH/c1-29(20-5-3-2-4-6-20)22-13-14-30(23-15-19(25)11-12-21(22)23)16-17-7-9-18(10-8-17)24(26,27)28;/h2-15H,16H2,1H3;1H/q+1;/p-1
InChIKeyJVBGWBZNQLTQQW-UHFFFAOYSA-M
MW507.78 g/mol
LogP3.62
Rot. Bonds4

About 7-chloro-N-methyl-N-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-amine bromide

7-chloro-N-methyl-N-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-amine bromide (PubChem CID 162675117) has the molecular formula C24H19BrClF3N2 and a molecular weight of 507.78 g/mol. Its IUPAC name is 7-chloro-N-methyl-N-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-amine bromide.

Molecular Properties

Compound Name7-chloro-N-methyl-N-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-amine bromide
PubChem CID162675117
Molecular FormulaC24H19BrClF3N2
Molecular Weight507.78 g/mol
Exact Mass506.04
IUPAC Name7-chloro-N-methyl-N-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-amine bromide
SMILESCN(c1ccccc1)c1cc[n+](Cc2ccc(C(F)(F)F)cc2)c2cc(Cl)ccc12.[Br-]
InChIInChI=1S/C24H19ClF3N2.BrH/c1-29(20-5-3-2-4-6-20)22-13-14-30(23-15-19(25)11-12-21(22)23)16-17-7-9-18(10-8-17)24(26,27)28;/h2-15H,16H2,1H3;1H/q+1;/p-1
InChIKeyJVBGWBZNQLTQQW-UHFFFAOYSA-M
XLogP3.62
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.78
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 7-chloro-N-methyl-N-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-amine bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-methyl-N-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-amine bromide?
The IUPAC name of 7-chloro-N-methyl-N-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-amine bromide (CID 162675117) is 7-chloro-N-methyl-N-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-amine bromide.
What is the SMILES notation for 7-chloro-N-methyl-N-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-amine bromide?
The canonical SMILES for 7-chloro-N-methyl-N-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-amine bromide is CN(c1ccccc1)c1cc[n+](Cc2ccc(C(F)(F)F)cc2)c2cc(Cl)ccc12.[Br-].
What is the InChIKey of 7-chloro-N-methyl-N-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-amine bromide?
The InChIKey is JVBGWBZNQLTQQW-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H19ClF3N2.BrH/c1-29(20-5-3-2-4-6-20)22-13-14-30(23-15-19(25)11-12-21(22)23)16-17-7-9-18(10-8-17)24(26,27)28;/h2-15H,16H2,1H3;1H/q+1;/p-1.
What are the key properties of 7-chloro-N-methyl-N-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-amine bromide?
7-chloro-N-methyl-N-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-amine bromide has a molecular weight of 507.78 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-methyl-N-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-1-ium-4-amine bromide is sourced from PubChem (CID 162675117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).