2-octyl-1-tridecyl-3-undecylimidazol-3-ium

C35H69N2+ — CID 87895324

IUPAC2-octyl-1-tridecyl-3-undecylimidazol-3-ium
SMILESCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCC)c1CCCCCCCC
InChIInChI=1S/C35H69N2/c1-4-7-10-13-16-18-19-21-23-26-29-32-37-34-33-36(35(37)30-27-24-15-12-9-6-3)31-28-25-22-20-17-14-11-8-5-2/h33-34H,4-32H2,1-3H3/q+1
InChIKeyQGBFZLMWDVZYOO-UHFFFAOYSA-N
MW517.95 g/mol
LogP11.52
Rot. Bonds29

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

2-octyl-1-tridecyl-3-undecylimidazol-3-ium (PubChem CID 87895324) has the molecular formula C35H69N2+ and a molecular weight of 517.95 g/mol. Its IUPAC name is 2-octyl-1-tridecyl-3-undecylimidazol-3-ium.

Molecular Properties

Compound Name2-octyl-1-tridecyl-3-undecylimidazol-3-ium
PubChem CID87895324
Molecular FormulaC35H69N2+
Molecular Weight517.95 g/mol
Exact Mass517.55
IUPAC Name2-octyl-1-tridecyl-3-undecylimidazol-3-ium
SMILESCCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCC)c1CCCCCCCC
InChIInChI=1S/C35H69N2/c1-4-7-10-13-16-18-19-21-23-26-29-32-37-34-33-36(35(37)30-27-24-15-12-9-6-3)31-28-25-22-20-17-14-11-8-5-2/h33-34H,4-32H2,1-3H3/q+1
InChIKeyQGBFZLMWDVZYOO-UHFFFAOYSA-N
XLogP11.52
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds29
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.95
LogP ≤ 511.52
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'}

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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 2-octyl-1-tridecyl-3-undecylimidazol-3-ium?
The IUPAC name of 2-octyl-1-tridecyl-3-undecylimidazol-3-ium (CID 87895324) is 2-octyl-1-tridecyl-3-undecylimidazol-3-ium.
What is the SMILES notation for 2-octyl-1-tridecyl-3-undecylimidazol-3-ium?
The canonical SMILES for 2-octyl-1-tridecyl-3-undecylimidazol-3-ium is CCCCCCCCCCCCCn1cc[n+](CCCCCCCCCCC)c1CCCCCCCC.
What is the InChIKey of 2-octyl-1-tridecyl-3-undecylimidazol-3-ium?
The InChIKey is QGBFZLMWDVZYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H69N2/c1-4-7-10-13-16-18-19-21-23-26-29-32-37-34-33-36(35(37)30-27-24-15-12-9-6-3)31-28-25-22-20-17-14-11-8-5-2/h33-34H,4-32H2,1-3H3/q+1.
What are the key properties of 2-octyl-1-tridecyl-3-undecylimidazol-3-ium?
2-octyl-1-tridecyl-3-undecylimidazol-3-ium has a molecular weight of 517.95 g/mol, XLogP of 11.52, 29 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-1-tridecyl-3-undecylimidazol-3-ium is sourced from PubChem (CID 87895324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).