1-benzyl-3-methyl-2-tridecylimidazol-3-ium

C24H39N2+ — CID 87896771

IUPAC1-benzyl-3-methyl-2-tridecylimidazol-3-ium
SMILESCCCCCCCCCCCCCc1n(Cc2ccccc2)cc[n+]1C
InChIInChI=1S/C24H39N2/c1-3-4-5-6-7-8-9-10-11-12-16-19-24-25(2)20-21-26(24)22-23-17-14-13-15-18-23/h13-15,17-18,20-21H,3-12,16,19,22H2,1-2H3/q+1
InChIKeyHCLAHWZFQGSJBM-UHFFFAOYSA-N
MW355.59 g/mol
LogP6.21
Rot. Bonds14

About 1-benzyl-3-methyl-2-tridecylimidazol-3-ium

1-benzyl-3-methyl-2-tridecylimidazol-3-ium (PubChem CID 87896771) has the molecular formula C24H39N2+ and a molecular weight of 355.59 g/mol. Its IUPAC name is 1-benzyl-3-methyl-2-tridecylimidazol-3-ium.

Molecular Properties

Compound Name1-benzyl-3-methyl-2-tridecylimidazol-3-ium
PubChem CID87896771
Molecular FormulaC24H39N2+
Molecular Weight355.59 g/mol
Exact Mass355.31
IUPAC Name1-benzyl-3-methyl-2-tridecylimidazol-3-ium
SMILESCCCCCCCCCCCCCc1n(Cc2ccccc2)cc[n+]1C
InChIInChI=1S/C24H39N2/c1-3-4-5-6-7-8-9-10-11-12-16-19-24-25(2)20-21-26(24)22-23-17-14-13-15-18-23/h13-15,17-18,20-21H,3-12,16,19,22H2,1-2H3/q+1
InChIKeyHCLAHWZFQGSJBM-UHFFFAOYSA-N
XLogP6.21
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.59
LogP ≤ 56.21
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

bis(1-benzyl-3-methyl-2-undecylimidazol-3-ium);sulfate
CID 88833205
1-ethyl-2-hexyl-3-methylimidazol-3-ium
CID 87811306
2-dodecyl-1-ethyl-3-methylimidazol-3-ium
CID 87896582
1-methyl-3-octyl-2-undecylimidazol-1-ium
CID 87895741
1-dodecyl-3-methyl-2-pentadecylimidazol-3-ium
CID 87807119
2-decyl-1-methyl-3-undecylimidazol-1-ium
CID 87809509
2-hexadecyl-1-methyl-3-nonadecylimidazol-1-ium
CID 87806315
1-methyl-3-nonyl-2-undecylimidazol-1-ium
CID 87809117
1-dodecyl-3-methyl-2-octylimidazol-3-ium
CID 87810442
2-heptadecyl-1-methyl-3-pentadecylimidazol-1-ium
CID 87807289
2-hexyl-1-methyl-3-undecylimidazol-1-ium
CID 87807929
1-heptyl-3-methyl-2-octylimidazol-3-ium
CID 87810602

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-methyl-2-tridecylimidazol-3-ium?
The IUPAC name of 1-benzyl-3-methyl-2-tridecylimidazol-3-ium (CID 87896771) is 1-benzyl-3-methyl-2-tridecylimidazol-3-ium.
What is the SMILES notation for 1-benzyl-3-methyl-2-tridecylimidazol-3-ium?
The canonical SMILES for 1-benzyl-3-methyl-2-tridecylimidazol-3-ium is CCCCCCCCCCCCCc1n(Cc2ccccc2)cc[n+]1C.
What is the InChIKey of 1-benzyl-3-methyl-2-tridecylimidazol-3-ium?
The InChIKey is HCLAHWZFQGSJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N2/c1-3-4-5-6-7-8-9-10-11-12-16-19-24-25(2)20-21-26(24)22-23-17-14-13-15-18-23/h13-15,17-18,20-21H,3-12,16,19,22H2,1-2H3/q+1.
What are the key properties of 1-benzyl-3-methyl-2-tridecylimidazol-3-ium?
1-benzyl-3-methyl-2-tridecylimidazol-3-ium has a molecular weight of 355.59 g/mol, XLogP of 6.21, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-methyl-2-tridecylimidazol-3-ium is sourced from PubChem (CID 87896771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).