dibutyl-(cyclohexa-1,5-dien-1-ylmethyl)-propylazanium

C18H34N+ — CID 70905170

IUPACdibutyl-(cyclohexa-1,5-dien-1-ylmethyl)-propylazanium
SMILESCCCC[N+](CCC)(CCCC)CC1=CCCC=C1
InChIInChI=1S/C18H34N/c1-4-7-15-19(14-6-3,16-8-5-2)17-18-12-10-9-11-13-18/h10,12-13H,4-9,11,14-17H2,1-3H3/q+1
InChIKeyJZLQDJKLNFVOLE-UHFFFAOYSA-N
MW264.48 g/mol
LogP5.09
Rot. Bonds10

About dibutyl-(cyclohexa-1,5-dien-1-ylmethyl)-propylazanium

dibutyl-(cyclohexa-1,5-dien-1-ylmethyl)-propylazanium (PubChem CID 70905170) has the molecular formula C18H34N+ and a molecular weight of 264.48 g/mol. Its IUPAC name is dibutyl-(cyclohexa-1,5-dien-1-ylmethyl)-propylazanium.

Molecular Properties

Compound Namedibutyl-(cyclohexa-1,5-dien-1-ylmethyl)-propylazanium
PubChem CID70905170
Molecular FormulaC18H34N+
Molecular Weight264.48 g/mol
Exact Mass264.27
IUPAC Namedibutyl-(cyclohexa-1,5-dien-1-ylmethyl)-propylazanium
SMILESCCCC[N+](CCC)(CCCC)CC1=CCCC=C1
InChIInChI=1S/C18H34N/c1-4-7-15-19(14-6-3,16-8-5-2)17-18-12-10-9-11-13-18/h10,12-13H,4-9,11,14-17H2,1-3H3/q+1
InChIKeyJZLQDJKLNFVOLE-UHFFFAOYSA-N
XLogP5.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.48
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze dibutyl-(cyclohexa-1,5-dien-1-ylmethyl)-propylazanium 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 dibutyl-(cyclohexa-1,5-dien-1-ylmethyl)-propylazanium?
The IUPAC name of dibutyl-(cyclohexa-1,5-dien-1-ylmethyl)-propylazanium (CID 70905170) is dibutyl-(cyclohexa-1,5-dien-1-ylmethyl)-propylazanium.
What is the SMILES notation for dibutyl-(cyclohexa-1,5-dien-1-ylmethyl)-propylazanium?
The canonical SMILES for dibutyl-(cyclohexa-1,5-dien-1-ylmethyl)-propylazanium is CCCC[N+](CCC)(CCCC)CC1=CCCC=C1.
What is the InChIKey of dibutyl-(cyclohexa-1,5-dien-1-ylmethyl)-propylazanium?
The InChIKey is JZLQDJKLNFVOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N/c1-4-7-15-19(14-6-3,16-8-5-2)17-18-12-10-9-11-13-18/h10,12-13H,4-9,11,14-17H2,1-3H3/q+1.
What are the key properties of dibutyl-(cyclohexa-1,5-dien-1-ylmethyl)-propylazanium?
dibutyl-(cyclohexa-1,5-dien-1-ylmethyl)-propylazanium has a molecular weight of 264.48 g/mol, XLogP of 5.09, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-(cyclohexa-1,5-dien-1-ylmethyl)-propylazanium is sourced from PubChem (CID 70905170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).