1-butyl-2-deuterio-5-hexylimidazole

C13H24N2 — CID 175912751

IUPAC1-butyl-2-deuterio-5-hexylimidazole
SMILES[2H]c1ncc(CCCCCC)n1CCCC
InChIInChI=1S/C13H24N2/c1-3-5-7-8-9-13-11-14-12-15(13)10-6-4-2/h11-12H,3-10H2,1-2H3/i12D
InChIKeyTXYUGEXQQRSHHX-UQBWLURTSA-N
MW209.36 g/mol
LogP3.81
Rot. Bonds8

About 1-butyl-2-deuterio-5-hexylimidazole

1-butyl-2-deuterio-5-hexylimidazole (PubChem CID 175912751) has the molecular formula C13H24N2 and a molecular weight of 209.36 g/mol. Its IUPAC name is 1-butyl-2-deuterio-5-hexylimidazole.

Molecular Properties

Compound Name1-butyl-2-deuterio-5-hexylimidazole
PubChem CID175912751
Molecular FormulaC13H24N2
Molecular Weight209.36 g/mol
Exact Mass209.20
IUPAC Name1-butyl-2-deuterio-5-hexylimidazole
SMILES[2H]c1ncc(CCCCCC)n1CCCC
InChIInChI=1S/C13H24N2/c1-3-5-7-8-9-13-11-14-12-15(13)10-6-4-2/h11-12H,3-10H2,1-2H3/i12D
InChIKeyTXYUGEXQQRSHHX-UQBWLURTSA-N
XLogP3.81
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.36
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-butyl-2-deuterio-5-hexylimidazole 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

2-deuterio-5-ethyl-1-pentylimidazole
CID 175912724
5-(chloromethyl)-1-decylimidazole
CID 18670803
N-[(3-butylimidazol-4-yl)methyl]ethanamine
CID 66146486
N-[(3-butylimidazol-4-yl)methyl]-2-methylpropan-2-amine
CID 66146275
1,2-di(pentadecyl)imidazole
CID 69388452
5-hexyl-1-(6-methylheptyl)triazole
CID 126566666
1-benzyl-5-butylimidazole
CID 10059100
5-butyl-1-hexadecyl-2-methylimidazole
CID 158644637
(E)-3-[4-[(5-octylimidazol-1-yl)methyl]phenyl]prop-2-enoic acid
CID 14819555
2,5-diheptylthiophene
CID 607114
4-chloro-1,2-dihexylimidazole
CID 141131957
1,4-didecyl-2-methylimidazole;hydrobromide
CID 173322060

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-deuterio-5-hexylimidazole?
The IUPAC name of 1-butyl-2-deuterio-5-hexylimidazole (CID 175912751) is 1-butyl-2-deuterio-5-hexylimidazole.
What is the SMILES notation for 1-butyl-2-deuterio-5-hexylimidazole?
The canonical SMILES for 1-butyl-2-deuterio-5-hexylimidazole is [2H]c1ncc(CCCCCC)n1CCCC.
What is the InChIKey of 1-butyl-2-deuterio-5-hexylimidazole?
The InChIKey is TXYUGEXQQRSHHX-UQBWLURTSA-N. The full InChI is InChI=1S/C13H24N2/c1-3-5-7-8-9-13-11-14-12-15(13)10-6-4-2/h11-12H,3-10H2,1-2H3/i12D.
What are the key properties of 1-butyl-2-deuterio-5-hexylimidazole?
1-butyl-2-deuterio-5-hexylimidazole has a molecular weight of 209.36 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-deuterio-5-hexylimidazole is sourced from PubChem (CID 175912751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).