1,1-dihexadecylimidazol-1-ium

C35H69N2+ — CID 67283658

IUPAC1,1-dihexadecylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCC[N+]1(CCCCCCCCCCCCCCCC)C=CN=C1
InChIInChI=1S/C35H69N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-37(34-31-36-35-37)33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,34-35H,3-30,32-33H2,1-2H3/q+1
InChIKeyHJIOIPCCRRWDPE-UHFFFAOYSA-N
MW517.95 g/mol
LogP12.28
Rot. Bonds30

About 1,1-dihexadecylimidazol-1-ium

1,1-dihexadecylimidazol-1-ium (PubChem CID 67283658) has the molecular formula C35H69N2+ and a molecular weight of 517.95 g/mol. Its IUPAC name is 1,1-dihexadecylimidazol-1-ium.

Molecular Properties

Compound Name1,1-dihexadecylimidazol-1-ium
PubChem CID67283658
Molecular FormulaC35H69N2+
Molecular Weight517.95 g/mol
Exact Mass517.55
IUPAC Name1,1-dihexadecylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCC[N+]1(CCCCCCCCCCCCCCCC)C=CN=C1
InChIInChI=1S/C35H69N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-37(34-31-36-35-37)33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,34-35H,3-30,32-33H2,1-2H3/q+1
InChIKeyHJIOIPCCRRWDPE-UHFFFAOYSA-N
XLogP12.28
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.95
LogP ≤ 512.28
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-dihexadecylimidazol-1-ium?
The IUPAC name of 1,1-dihexadecylimidazol-1-ium (CID 67283658) is 1,1-dihexadecylimidazol-1-ium.
What is the SMILES notation for 1,1-dihexadecylimidazol-1-ium?
The canonical SMILES for 1,1-dihexadecylimidazol-1-ium is CCCCCCCCCCCCCCCC[N+]1(CCCCCCCCCCCCCCCC)C=CN=C1.
What is the InChIKey of 1,1-dihexadecylimidazol-1-ium?
The InChIKey is HJIOIPCCRRWDPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H69N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-32-37(34-31-36-35-37)33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31,34-35H,3-30,32-33H2,1-2H3/q+1.
What are the key properties of 1,1-dihexadecylimidazol-1-ium?
1,1-dihexadecylimidazol-1-ium has a molecular weight of 517.95 g/mol, XLogP of 12.28, 30 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dihexadecylimidazol-1-ium is sourced from PubChem (CID 67283658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).