1-hexadecyl-2-methyl-3-phenylimidazol-1-ium

C26H43N2+ — CID 87808278

IUPAC1-hexadecyl-2-methyl-3-phenylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1ccn(-c2ccccc2)c1C
InChIInChI=1S/C26H43N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27-23-24-28(25(27)2)26-20-17-16-18-21-26/h16-18,20-21,23-24H,3-15,19,22H2,1-2H3/q+1
InChIKeyTYBICIUSHMTRCC-UHFFFAOYSA-N
MW383.64 g/mol
LogP7.55
Rot. Bonds16

About 1-hexadecyl-2-methyl-3-phenylimidazol-1-ium

1-hexadecyl-2-methyl-3-phenylimidazol-1-ium (PubChem CID 87808278) has the molecular formula C26H43N2+ and a molecular weight of 383.64 g/mol. Its IUPAC name is 1-hexadecyl-2-methyl-3-phenylimidazol-1-ium.

Molecular Properties

Compound Name1-hexadecyl-2-methyl-3-phenylimidazol-1-ium
PubChem CID87808278
Molecular FormulaC26H43N2+
Molecular Weight383.64 g/mol
Exact Mass383.34
IUPAC Name1-hexadecyl-2-methyl-3-phenylimidazol-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1ccn(-c2ccccc2)c1C
InChIInChI=1S/C26H43N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27-23-24-28(25(27)2)26-20-17-16-18-21-26/h16-18,20-21,23-24H,3-15,19,22H2,1-2H3/q+1
InChIKeyTYBICIUSHMTRCC-UHFFFAOYSA-N
XLogP7.55
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.64
LogP ≤ 57.55
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-hexadecyl-2-methyl-3-phenylimidazol-1-ium?
The IUPAC name of 1-hexadecyl-2-methyl-3-phenylimidazol-1-ium (CID 87808278) is 1-hexadecyl-2-methyl-3-phenylimidazol-1-ium.
What is the SMILES notation for 1-hexadecyl-2-methyl-3-phenylimidazol-1-ium?
The canonical SMILES for 1-hexadecyl-2-methyl-3-phenylimidazol-1-ium is CCCCCCCCCCCCCCCC[n+]1ccn(-c2ccccc2)c1C.
What is the InChIKey of 1-hexadecyl-2-methyl-3-phenylimidazol-1-ium?
The InChIKey is TYBICIUSHMTRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-27-23-24-28(25(27)2)26-20-17-16-18-21-26/h16-18,20-21,23-24H,3-15,19,22H2,1-2H3/q+1.
What are the key properties of 1-hexadecyl-2-methyl-3-phenylimidazol-1-ium?
1-hexadecyl-2-methyl-3-phenylimidazol-1-ium has a molecular weight of 383.64 g/mol, XLogP of 7.55, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-2-methyl-3-phenylimidazol-1-ium is sourced from PubChem (CID 87808278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).