1-nonyl-3-octyl-2-undecylimidazol-1-ium

C31H61N2+ — CID 87815801

IUPAC1-nonyl-3-octyl-2-undecylimidazol-1-ium
SMILESCCCCCCCCCCCc1n(CCCCCCCC)cc[n+]1CCCCCCCCC
InChIInChI=1S/C31H61N2/c1-4-7-10-13-16-17-18-20-23-26-31-32(27-24-21-15-12-9-6-3)29-30-33(31)28-25-22-19-14-11-8-5-2/h29-30H,4-28H2,1-3H3/q+1
InChIKeyJNODKTJJHQMRCL-UHFFFAOYSA-N
MW461.84 g/mol
LogP9.96
Rot. Bonds25

About 1-nonyl-3-octyl-2-undecylimidazol-1-ium

1-nonyl-3-octyl-2-undecylimidazol-1-ium (PubChem CID 87815801) has the molecular formula C31H61N2+ and a molecular weight of 461.84 g/mol. Its IUPAC name is 1-nonyl-3-octyl-2-undecylimidazol-1-ium.

Molecular Properties

Compound Name1-nonyl-3-octyl-2-undecylimidazol-1-ium
PubChem CID87815801
Molecular FormulaC31H61N2+
Molecular Weight461.84 g/mol
Exact Mass461.48
IUPAC Name1-nonyl-3-octyl-2-undecylimidazol-1-ium
SMILESCCCCCCCCCCCc1n(CCCCCCCC)cc[n+]1CCCCCCCCC
InChIInChI=1S/C31H61N2/c1-4-7-10-13-16-17-18-20-23-26-31-32(27-24-21-15-12-9-6-3)29-30-33(31)28-25-22-19-14-11-8-5-2/h29-30H,4-28H2,1-3H3/q+1
InChIKeyJNODKTJJHQMRCL-UHFFFAOYSA-N
XLogP9.96
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.84
LogP ≤ 59.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-nonyl-3-octyl-2-undecylimidazol-1-ium 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-heptadecyl-1-tetradecyl-3-undecylimidazol-3-ium
CID 87811456
2-octyl-1,3-di(pentadecyl)imidazol-1-ium
CID 87896675
1-heptyl-2-nonadecyl-3-octylimidazol-1-ium
CID 87808329
2-decyl-1-heptyl-3-hexadecylimidazol-1-ium
CID 87805566
1-heptyl-2-nonyl-3-octadecylimidazol-1-ium
CID 87812243
1-decyl-2-hexadecyl-3-hexylimidazol-1-ium
CID 87807639
1-dodecyl-2-tetradecyl-3-undecylimidazol-3-ium
CID 87809131
1-heptyl-2-octyl-3-pentylimidazol-3-ium
CID 87805972
1-nonadecyl-3-octyl-2-pentylimidazol-1-ium
CID 87812319
1-pentadecyl-2-tetradecyl-3-tridecylimidazol-3-ium
CID 87895620
2-dodecyl-1,3-di(tetradecyl)imidazol-1-ium
CID 87812045
2-tetradecyl-1,3-di(tridecyl)imidazol-1-ium
CID 87805095

Frequently Asked Questions

What is the IUPAC name of 1-nonyl-3-octyl-2-undecylimidazol-1-ium?
The IUPAC name of 1-nonyl-3-octyl-2-undecylimidazol-1-ium (CID 87815801) is 1-nonyl-3-octyl-2-undecylimidazol-1-ium.
What is the SMILES notation for 1-nonyl-3-octyl-2-undecylimidazol-1-ium?
The canonical SMILES for 1-nonyl-3-octyl-2-undecylimidazol-1-ium is CCCCCCCCCCCc1n(CCCCCCCC)cc[n+]1CCCCCCCCC.
What is the InChIKey of 1-nonyl-3-octyl-2-undecylimidazol-1-ium?
The InChIKey is JNODKTJJHQMRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H61N2/c1-4-7-10-13-16-17-18-20-23-26-31-32(27-24-21-15-12-9-6-3)29-30-33(31)28-25-22-19-14-11-8-5-2/h29-30H,4-28H2,1-3H3/q+1.
What are the key properties of 1-nonyl-3-octyl-2-undecylimidazol-1-ium?
1-nonyl-3-octyl-2-undecylimidazol-1-ium has a molecular weight of 461.84 g/mol, XLogP of 9.96, 25 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nonyl-3-octyl-2-undecylimidazol-1-ium is sourced from PubChem (CID 87815801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).