1-dodecyl-2,3-di(propan-2-yl)imidazol-1-ium

C21H41N2+ — CID 87809967

IUPAC1-dodecyl-2,3-di(propan-2-yl)imidazol-1-ium
SMILESCCCCCCCCCCCC[n+]1ccn(C(C)C)c1C(C)C
InChIInChI=1S/C21H41N2/c1-6-7-8-9-10-11-12-13-14-15-16-22-17-18-23(20(4)5)21(22)19(2)3/h17-20H,6-16H2,1-5H3/q+1
InChIKeyKFVCJCITSCINEU-UHFFFAOYSA-N
MW321.57 g/mol
LogP6.40
Rot. Bonds13

About 1-dodecyl-2,3-di(propan-2-yl)imidazol-1-ium

1-dodecyl-2,3-di(propan-2-yl)imidazol-1-ium (PubChem CID 87809967) has the molecular formula C21H41N2+ and a molecular weight of 321.57 g/mol. Its IUPAC name is 1-dodecyl-2,3-di(propan-2-yl)imidazol-1-ium.

Molecular Properties

Compound Name1-dodecyl-2,3-di(propan-2-yl)imidazol-1-ium
PubChem CID87809967
Molecular FormulaC21H41N2+
Molecular Weight321.57 g/mol
Exact Mass321.33
IUPAC Name1-dodecyl-2,3-di(propan-2-yl)imidazol-1-ium
SMILESCCCCCCCCCCCC[n+]1ccn(C(C)C)c1C(C)C
InChIInChI=1S/C21H41N2/c1-6-7-8-9-10-11-12-13-14-15-16-22-17-18-23(20(4)5)21(22)19(2)3/h17-20H,6-16H2,1-5H3/q+1
InChIKeyKFVCJCITSCINEU-UHFFFAOYSA-N
XLogP6.40
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.57
LogP ≤ 56.40
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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Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-2,3-di(propan-2-yl)imidazol-1-ium?
The IUPAC name of 1-dodecyl-2,3-di(propan-2-yl)imidazol-1-ium (CID 87809967) is 1-dodecyl-2,3-di(propan-2-yl)imidazol-1-ium.
What is the SMILES notation for 1-dodecyl-2,3-di(propan-2-yl)imidazol-1-ium?
The canonical SMILES for 1-dodecyl-2,3-di(propan-2-yl)imidazol-1-ium is CCCCCCCCCCCC[n+]1ccn(C(C)C)c1C(C)C.
What is the InChIKey of 1-dodecyl-2,3-di(propan-2-yl)imidazol-1-ium?
The InChIKey is KFVCJCITSCINEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N2/c1-6-7-8-9-10-11-12-13-14-15-16-22-17-18-23(20(4)5)21(22)19(2)3/h17-20H,6-16H2,1-5H3/q+1.
What are the key properties of 1-dodecyl-2,3-di(propan-2-yl)imidazol-1-ium?
1-dodecyl-2,3-di(propan-2-yl)imidazol-1-ium has a molecular weight of 321.57 g/mol, XLogP of 6.40, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-2,3-di(propan-2-yl)imidazol-1-ium is sourced from PubChem (CID 87809967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).