1-dodecyl-3-octadecyl-2-undecylimidazol-3-ium

C44H87N2+ — CID 87807172

IUPAC1-dodecyl-3-octadecyl-2-undecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccn(CCCCCCCCCCCC)c1CCCCCCCCCCC
InChIInChI=1S/C44H87N2/c1-4-7-10-13-16-19-21-22-23-24-25-26-29-32-35-38-41-46-43-42-45(40-37-34-31-28-20-17-14-11-8-5-2)44(46)39-36-33-30-27-18-15-12-9-6-3/h42-43H,4-41H2,1-3H3/q+1
InChIKeyPFZXMUDGBYZQNN-UHFFFAOYSA-N
MW644.19 g/mol
LogP15.03
Rot. Bonds38

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

1-dodecyl-3-octadecyl-2-undecylimidazol-3-ium (PubChem CID 87807172) has the molecular formula C44H87N2+ and a molecular weight of 644.19 g/mol. Its IUPAC name is 1-dodecyl-3-octadecyl-2-undecylimidazol-3-ium.

Molecular Properties

Compound Name1-dodecyl-3-octadecyl-2-undecylimidazol-3-ium
PubChem CID87807172
Molecular FormulaC44H87N2+
Molecular Weight644.19 g/mol
Exact Mass643.69
IUPAC Name1-dodecyl-3-octadecyl-2-undecylimidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCC[n+]1ccn(CCCCCCCCCCCC)c1CCCCCCCCCCC
InChIInChI=1S/C44H87N2/c1-4-7-10-13-16-19-21-22-23-24-25-26-29-32-35-38-41-46-43-42-45(40-37-34-31-28-20-17-14-11-8-5-2)44(46)39-36-33-30-27-18-15-12-9-6-3/h42-43H,4-41H2,1-3H3/q+1
InChIKeyPFZXMUDGBYZQNN-UHFFFAOYSA-N
XLogP15.03
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds38
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.19
LogP ≤ 515.03
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 1-dodecyl-3-octadecyl-2-undecylimidazol-3-ium?
The IUPAC name of 1-dodecyl-3-octadecyl-2-undecylimidazol-3-ium (CID 87807172) is 1-dodecyl-3-octadecyl-2-undecylimidazol-3-ium.
What is the SMILES notation for 1-dodecyl-3-octadecyl-2-undecylimidazol-3-ium?
The canonical SMILES for 1-dodecyl-3-octadecyl-2-undecylimidazol-3-ium is CCCCCCCCCCCCCCCCCC[n+]1ccn(CCCCCCCCCCCC)c1CCCCCCCCCCC.
What is the InChIKey of 1-dodecyl-3-octadecyl-2-undecylimidazol-3-ium?
The InChIKey is PFZXMUDGBYZQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H87N2/c1-4-7-10-13-16-19-21-22-23-24-25-26-29-32-35-38-41-46-43-42-45(40-37-34-31-28-20-17-14-11-8-5-2)44(46)39-36-33-30-27-18-15-12-9-6-3/h42-43H,4-41H2,1-3H3/q+1.
What are the key properties of 1-dodecyl-3-octadecyl-2-undecylimidazol-3-ium?
1-dodecyl-3-octadecyl-2-undecylimidazol-3-ium has a molecular weight of 644.19 g/mol, XLogP of 15.03, 38 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-octadecyl-2-undecylimidazol-3-ium is sourced from PubChem (CID 87807172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).