1-(4-butyl-3-methyldocosan-3-yl)imidazole

C30H58N2 — CID 69391247

IUPAC1-(4-butyl-3-methyldocosan-3-yl)imidazole
SMILESCCCCCCCCCCCCCCCCCCC(CCCC)C(C)(CC)n1ccnc1
InChIInChI=1S/C30H58N2/c1-5-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-29(24-9-6-2)30(4,7-3)32-27-26-31-28-32/h26-29H,5-25H2,1-4H3
InChIKeyRPRVXCSREMCMRV-UHFFFAOYSA-N
MW446.81 g/mol
LogP10.47
Rot. Bonds23

About 1-(4-butyl-3-methyldocosan-3-yl)imidazole

1-(4-butyl-3-methyldocosan-3-yl)imidazole (PubChem CID 69391247) has the molecular formula C30H58N2 and a molecular weight of 446.81 g/mol. Its IUPAC name is 1-(4-butyl-3-methyldocosan-3-yl)imidazole.

Molecular Properties

Compound Name1-(4-butyl-3-methyldocosan-3-yl)imidazole
PubChem CID69391247
Molecular FormulaC30H58N2
Molecular Weight446.81 g/mol
Exact Mass446.46
IUPAC Name1-(4-butyl-3-methyldocosan-3-yl)imidazole
SMILESCCCCCCCCCCCCCCCCCCC(CCCC)C(C)(CC)n1ccnc1
InChIInChI=1S/C30H58N2/c1-5-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-29(24-9-6-2)30(4,7-3)32-27-26-31-28-32/h26-29H,5-25H2,1-4H3
InChIKeyRPRVXCSREMCMRV-UHFFFAOYSA-N
XLogP10.47
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.81
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-butyl-3-methyldocosan-3-yl)imidazole 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

1-(2-methylundecan-2-yl)imidazole
CID 151900805
2-imidazol-1-yltridecan-2-ol
CID 87316839
1-docosan-5-ylimidazole
CID 135305816
1-(2-imidazol-1-ylhexan-2-yl)imidazole
CID 174761890
1-octadecan-4-ylimidazole
CID 174516132
1-(4-ethyloctan-4-yl)imidazole
CID 57179751
3-ethyl-4-pentyldodecan-3-ol
CID 91804160
2-imidazol-1-yl-2-octyldecanamide
CID 175292501
hexadecane;1-iodoimidazole
CID 174619636
1-ethylimidazole;octane
CID 145297576
1-imidazol-1-ylpropane-1,1-diamine
CID 67171821
9-tert-butylhenicosane
CID 150708915

Frequently Asked Questions

What is the IUPAC name of 1-(4-butyl-3-methyldocosan-3-yl)imidazole?
The IUPAC name of 1-(4-butyl-3-methyldocosan-3-yl)imidazole (CID 69391247) is 1-(4-butyl-3-methyldocosan-3-yl)imidazole.
What is the SMILES notation for 1-(4-butyl-3-methyldocosan-3-yl)imidazole?
The canonical SMILES for 1-(4-butyl-3-methyldocosan-3-yl)imidazole is CCCCCCCCCCCCCCCCCCC(CCCC)C(C)(CC)n1ccnc1.
What is the InChIKey of 1-(4-butyl-3-methyldocosan-3-yl)imidazole?
The InChIKey is RPRVXCSREMCMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58N2/c1-5-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-29(24-9-6-2)30(4,7-3)32-27-26-31-28-32/h26-29H,5-25H2,1-4H3.
What are the key properties of 1-(4-butyl-3-methyldocosan-3-yl)imidazole?
1-(4-butyl-3-methyldocosan-3-yl)imidazole has a molecular weight of 446.81 g/mol, XLogP of 10.47, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butyl-3-methyldocosan-3-yl)imidazole is sourced from PubChem (CID 69391247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).