1-dodecyl-2-tetradecyl-3-undecylimidazol-3-ium

C40H79N2+ — CID 87809131

IUPAC1-dodecyl-2-tetradecyl-3-undecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCc1n(CCCCCCCCCCCC)cc[n+]1CCCCCCCCCCC
InChIInChI=1S/C40H79N2/c1-4-7-10-13-16-19-21-22-23-26-29-32-35-40-41(36-33-30-27-24-18-15-12-9-6-3)38-39-42(40)37-34-31-28-25-20-17-14-11-8-5-2/h38-39H,4-37H2,1-3H3/q+1
InChIKeyAKLVHYWWTZVQAX-UHFFFAOYSA-N
MW588.09 g/mol
LogP13.47
Rot. Bonds34

About 1-dodecyl-2-tetradecyl-3-undecylimidazol-3-ium

1-dodecyl-2-tetradecyl-3-undecylimidazol-3-ium (PubChem CID 87809131) has the molecular formula C40H79N2+ and a molecular weight of 588.09 g/mol. Its IUPAC name is 1-dodecyl-2-tetradecyl-3-undecylimidazol-3-ium.

Molecular Properties

Compound Name1-dodecyl-2-tetradecyl-3-undecylimidazol-3-ium
PubChem CID87809131
Molecular FormulaC40H79N2+
Molecular Weight588.09 g/mol
Exact Mass587.62
IUPAC Name1-dodecyl-2-tetradecyl-3-undecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCc1n(CCCCCCCCCCCC)cc[n+]1CCCCCCCCCCC
InChIInChI=1S/C40H79N2/c1-4-7-10-13-16-19-21-22-23-26-29-32-35-40-41(36-33-30-27-24-18-15-12-9-6-3)38-39-42(40)37-34-31-28-25-20-17-14-11-8-5-2/h38-39H,4-37H2,1-3H3/q+1
InChIKeyAKLVHYWWTZVQAX-UHFFFAOYSA-N
XLogP13.47
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds34
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.09
LogP ≤ 513.47
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-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
2-heptyl-1-nonyl-3-octadecylimidazol-1-ium
CID 87807588

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-2-tetradecyl-3-undecylimidazol-3-ium?
The IUPAC name of 1-dodecyl-2-tetradecyl-3-undecylimidazol-3-ium (CID 87809131) is 1-dodecyl-2-tetradecyl-3-undecylimidazol-3-ium.
What is the SMILES notation for 1-dodecyl-2-tetradecyl-3-undecylimidazol-3-ium?
The canonical SMILES for 1-dodecyl-2-tetradecyl-3-undecylimidazol-3-ium is CCCCCCCCCCCCCCc1n(CCCCCCCCCCCC)cc[n+]1CCCCCCCCCCC.
What is the InChIKey of 1-dodecyl-2-tetradecyl-3-undecylimidazol-3-ium?
The InChIKey is AKLVHYWWTZVQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H79N2/c1-4-7-10-13-16-19-21-22-23-26-29-32-35-40-41(36-33-30-27-24-18-15-12-9-6-3)38-39-42(40)37-34-31-28-25-20-17-14-11-8-5-2/h38-39H,4-37H2,1-3H3/q+1.
What are the key properties of 1-dodecyl-2-tetradecyl-3-undecylimidazol-3-ium?
1-dodecyl-2-tetradecyl-3-undecylimidazol-3-ium has a molecular weight of 588.09 g/mol, XLogP of 13.47, 34 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-2-tetradecyl-3-undecylimidazol-3-ium is sourced from PubChem (CID 87809131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).