N-[2-(1-benzylazepan-1-ium-1-yl)ethyl]-2,6-dimethylaniline;2,2,2-trifluoroacetate

C25H33F3N2O2 — CID 155100192

IUPACN-[2-(1-benzylazepan-1-ium-1-yl)ethyl]-2,6-dimethylaniline;2,2,2-trifluoroacetate
SMILESCc1cccc(C)c1NCC[N+]1(Cc2ccccc2)CCCCCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H33N2.C2HF3O2/c1-20-11-10-12-21(2)23(20)24-15-18-25(16-8-3-4-9-17-25)19-22-13-6-5-7-14-22;3-2(4,5)1(6)7/h5-7,10-14,24H,3-4,8-9,15-19H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyGMTYFPQPJPDYRQ-UHFFFAOYSA-M
MW450.55 g/mol
LogP4.60
Rot. Bonds6

About N-[2-(1-benzylazepan-1-ium-1-yl)ethyl]-2,6-dimethylaniline;2,2,2-trifluoroacetate

N-[2-(1-benzylazepan-1-ium-1-yl)ethyl]-2,6-dimethylaniline;2,2,2-trifluoroacetate (PubChem CID 155100192) has the molecular formula C25H33F3N2O2 and a molecular weight of 450.55 g/mol. Its IUPAC name is N-[2-(1-benzylazepan-1-ium-1-yl)ethyl]-2,6-dimethylaniline;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN-[2-(1-benzylazepan-1-ium-1-yl)ethyl]-2,6-dimethylaniline;2,2,2-trifluoroacetate
PubChem CID155100192
Molecular FormulaC25H33F3N2O2
Molecular Weight450.55 g/mol
Exact Mass450.25
IUPAC NameN-[2-(1-benzylazepan-1-ium-1-yl)ethyl]-2,6-dimethylaniline;2,2,2-trifluoroacetate
SMILESCc1cccc(C)c1NCC[N+]1(Cc2ccccc2)CCCCCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C23H33N2.C2HF3O2/c1-20-11-10-12-21(2)23(20)24-15-18-25(16-8-3-4-9-17-25)19-22-13-6-5-7-14-22;3-2(4,5)1(6)7/h5-7,10-14,24H,3-4,8-9,15-19H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyGMTYFPQPJPDYRQ-UHFFFAOYSA-M
XLogP4.60
TPSA52.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze N-[2-(1-benzylazepan-1-ium-1-yl)ethyl]-2,6-dimethylaniline;2,2,2-trifluoroacetate 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 N-[2-(1-benzylazepan-1-ium-1-yl)ethyl]-2,6-dimethylaniline;2,2,2-trifluoroacetate?
The IUPAC name of N-[2-(1-benzylazepan-1-ium-1-yl)ethyl]-2,6-dimethylaniline;2,2,2-trifluoroacetate (CID 155100192) is N-[2-(1-benzylazepan-1-ium-1-yl)ethyl]-2,6-dimethylaniline;2,2,2-trifluoroacetate.
What is the SMILES notation for N-[2-(1-benzylazepan-1-ium-1-yl)ethyl]-2,6-dimethylaniline;2,2,2-trifluoroacetate?
The canonical SMILES for N-[2-(1-benzylazepan-1-ium-1-yl)ethyl]-2,6-dimethylaniline;2,2,2-trifluoroacetate is Cc1cccc(C)c1NCC[N+]1(Cc2ccccc2)CCCCCC1.O=C([O-])C(F)(F)F.
What is the InChIKey of N-[2-(1-benzylazepan-1-ium-1-yl)ethyl]-2,6-dimethylaniline;2,2,2-trifluoroacetate?
The InChIKey is GMTYFPQPJPDYRQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H33N2.C2HF3O2/c1-20-11-10-12-21(2)23(20)24-15-18-25(16-8-3-4-9-17-25)19-22-13-6-5-7-14-22;3-2(4,5)1(6)7/h5-7,10-14,24H,3-4,8-9,15-19H2,1-2H3;(H,6,7)/q+1;/p-1.
What are the key properties of N-[2-(1-benzylazepan-1-ium-1-yl)ethyl]-2,6-dimethylaniline;2,2,2-trifluoroacetate?
N-[2-(1-benzylazepan-1-ium-1-yl)ethyl]-2,6-dimethylaniline;2,2,2-trifluoroacetate has a molecular weight of 450.55 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzylazepan-1-ium-1-yl)ethyl]-2,6-dimethylaniline;2,2,2-trifluoroacetate is sourced from PubChem (CID 155100192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).