[1,4-bis(2-methylpropyl)cyclohexa-2,4-dien-1-yl]methyl-trimethylazanium chloride

C18H34ClN — CID 70578239

IUPAC[1,4-bis(2-methylpropyl)cyclohexa-2,4-dien-1-yl]methyl-trimethylazanium chloride
SMILESCC(C)CC1=CCC(CC(C)C)(C[N+](C)(C)C)C=C1.[Cl-]
InChIInChI=1S/C18H34N.ClH/c1-15(2)12-17-8-10-18(11-9-17,13-16(3)4)14-19(5,6)7;/h8-10,15-16H,11-14H2,1-7H3;1H/q+1;/p-1
InChIKeyHXNHHAFUZWBZMB-UHFFFAOYSA-M
MW299.93 g/mol
LogP1.66
Rot. Bonds6

About [1,4-bis(2-methylpropyl)cyclohexa-2,4-dien-1-yl]methyl-trimethylazanium chloride

[1,4-bis(2-methylpropyl)cyclohexa-2,4-dien-1-yl]methyl-trimethylazanium chloride (PubChem CID 70578239) has the molecular formula C18H34ClN and a molecular weight of 299.93 g/mol. Its IUPAC name is [1,4-bis(2-methylpropyl)cyclohexa-2,4-dien-1-yl]methyl-trimethylazanium chloride.

Molecular Properties

Compound Name[1,4-bis(2-methylpropyl)cyclohexa-2,4-dien-1-yl]methyl-trimethylazanium chloride
PubChem CID70578239
Molecular FormulaC18H34ClN
Molecular Weight299.93 g/mol
Exact Mass299.24
IUPAC Name[1,4-bis(2-methylpropyl)cyclohexa-2,4-dien-1-yl]methyl-trimethylazanium chloride
SMILESCC(C)CC1=CCC(CC(C)C)(C[N+](C)(C)C)C=C1.[Cl-]
InChIInChI=1S/C18H34N.ClH/c1-15(2)12-17-8-10-18(11-9-17,13-16(3)4)14-19(5,6)7;/h8-10,15-16H,11-14H2,1-7H3;1H/q+1;/p-1
InChIKeyHXNHHAFUZWBZMB-UHFFFAOYSA-M
XLogP1.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.93
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze [1,4-bis(2-methylpropyl)cyclohexa-2,4-dien-1-yl]methyl-trimethylazanium chloride 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 [1,4-bis(2-methylpropyl)cyclohexa-2,4-dien-1-yl]methyl-trimethylazanium chloride?
The IUPAC name of [1,4-bis(2-methylpropyl)cyclohexa-2,4-dien-1-yl]methyl-trimethylazanium chloride (CID 70578239) is [1,4-bis(2-methylpropyl)cyclohexa-2,4-dien-1-yl]methyl-trimethylazanium chloride.
What is the SMILES notation for [1,4-bis(2-methylpropyl)cyclohexa-2,4-dien-1-yl]methyl-trimethylazanium chloride?
The canonical SMILES for [1,4-bis(2-methylpropyl)cyclohexa-2,4-dien-1-yl]methyl-trimethylazanium chloride is CC(C)CC1=CCC(CC(C)C)(C[N+](C)(C)C)C=C1.[Cl-].
What is the InChIKey of [1,4-bis(2-methylpropyl)cyclohexa-2,4-dien-1-yl]methyl-trimethylazanium chloride?
The InChIKey is HXNHHAFUZWBZMB-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H34N.ClH/c1-15(2)12-17-8-10-18(11-9-17,13-16(3)4)14-19(5,6)7;/h8-10,15-16H,11-14H2,1-7H3;1H/q+1;/p-1.
What are the key properties of [1,4-bis(2-methylpropyl)cyclohexa-2,4-dien-1-yl]methyl-trimethylazanium chloride?
[1,4-bis(2-methylpropyl)cyclohexa-2,4-dien-1-yl]methyl-trimethylazanium chloride has a molecular weight of 299.93 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [1,4-bis(2-methylpropyl)cyclohexa-2,4-dien-1-yl]methyl-trimethylazanium chloride is sourced from PubChem (CID 70578239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).