(2-ethylphenyl)-dimethyl-(4-phenylbutyl)azanium bromide

C20H28BrN — CID 70522399

IUPAC(2-ethylphenyl)-dimethyl-(4-phenylbutyl)azanium bromide
SMILESCCc1ccccc1[N+](C)(C)CCCCc1ccccc1.[Br-]
InChIInChI=1S/C20H28N.BrH/c1-4-19-15-8-9-16-20(19)21(2,3)17-11-10-14-18-12-6-5-7-13-18;/h5-9,12-13,15-16H,4,10-11,14,17H2,1-3H3;1H/q+1;/p-1
InChIKeyVUAWFXSRTHIIGU-UHFFFAOYSA-M
MW362.36 g/mol
LogP1.84
Rot. Bonds7

About (2-ethylphenyl)-dimethyl-(4-phenylbutyl)azanium bromide

(2-ethylphenyl)-dimethyl-(4-phenylbutyl)azanium bromide (PubChem CID 70522399) has the molecular formula C20H28BrN and a molecular weight of 362.36 g/mol. Its IUPAC name is (2-ethylphenyl)-dimethyl-(4-phenylbutyl)azanium bromide.

Molecular Properties

Compound Name(2-ethylphenyl)-dimethyl-(4-phenylbutyl)azanium bromide
PubChem CID70522399
Molecular FormulaC20H28BrN
Molecular Weight362.36 g/mol
Exact Mass361.14
IUPAC Name(2-ethylphenyl)-dimethyl-(4-phenylbutyl)azanium bromide
SMILESCCc1ccccc1[N+](C)(C)CCCCc1ccccc1.[Br-]
InChIInChI=1S/C20H28N.BrH/c1-4-19-15-8-9-16-20(19)21(2,3)17-11-10-14-18-12-6-5-7-13-18;/h5-9,12-13,15-16H,4,10-11,14,17H2,1-3H3;1H/q+1;/p-1
InChIKeyVUAWFXSRTHIIGU-UHFFFAOYSA-M
XLogP1.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (2-ethylphenyl)-dimethyl-(4-phenylbutyl)azanium bromide with MolForge

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

Launch Full Analysis

Related Compounds

ethyl-dimethyl-(4-phenylbutyl)azanium
CID 12951677
benzyl-(2-hexylphenyl)-dimethylazanium fluoride
CID 88826911
N,N-dimethyl-6-phenylhexan-1-amine oxide
CID 18702344
dimethyl-octadecyl-(19-phenylnonadecyl)azanium chloride
CID 53421503
4-phenylbutylbenzene
CID 141301927
dodecylbenzene;sulfane
CID 20560423
hexadecyl-dimethyl-(3-phenylpropyl)azanium
CID 71351064
hafnium;4-phenylbutylbenzene
CID 175889972
methane;4-phenylbutylbenzene
CID 173386802
pentanonacontylbenzene
CID 165359347
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881

Frequently Asked Questions

What is the IUPAC name of (2-ethylphenyl)-dimethyl-(4-phenylbutyl)azanium bromide?
The IUPAC name of (2-ethylphenyl)-dimethyl-(4-phenylbutyl)azanium bromide (CID 70522399) is (2-ethylphenyl)-dimethyl-(4-phenylbutyl)azanium bromide.
What is the SMILES notation for (2-ethylphenyl)-dimethyl-(4-phenylbutyl)azanium bromide?
The canonical SMILES for (2-ethylphenyl)-dimethyl-(4-phenylbutyl)azanium bromide is CCc1ccccc1[N+](C)(C)CCCCc1ccccc1.[Br-].
What is the InChIKey of (2-ethylphenyl)-dimethyl-(4-phenylbutyl)azanium bromide?
The InChIKey is VUAWFXSRTHIIGU-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H28N.BrH/c1-4-19-15-8-9-16-20(19)21(2,3)17-11-10-14-18-12-6-5-7-13-18;/h5-9,12-13,15-16H,4,10-11,14,17H2,1-3H3;1H/q+1;/p-1.
What are the key properties of (2-ethylphenyl)-dimethyl-(4-phenylbutyl)azanium bromide?
(2-ethylphenyl)-dimethyl-(4-phenylbutyl)azanium bromide has a molecular weight of 362.36 g/mol, XLogP of 1.84, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylphenyl)-dimethyl-(4-phenylbutyl)azanium bromide is sourced from PubChem (CID 70522399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).