3-(4-benzyltetradecan-5-yl)-1H-imidazol-3-ium

C24H39N2+ — CID 151912332

IUPAC3-(4-benzyltetradecan-5-yl)-1H-imidazol-3-ium
SMILESCCCCCCCCCC(C(CCC)Cc1ccccc1)[n+]1cc[nH]c1
InChIInChI=1S/C24H38N2/c1-3-5-6-7-8-9-13-17-24(26-19-18-25-21-26)23(14-4-2)20-22-15-11-10-12-16-22/h10-12,15-16,18-19,21,23-24H,3-9,13-14,17,20H2,1-2H3/p+1
InChIKeySVAOOIPTNHXJJN-UHFFFAOYSA-O
MW355.59 g/mol
LogP6.64
Rot. Bonds14

About 3-(4-benzyltetradecan-5-yl)-1H-imidazol-3-ium

3-(4-benzyltetradecan-5-yl)-1H-imidazol-3-ium (PubChem CID 151912332) has the molecular formula C24H39N2+ and a molecular weight of 355.59 g/mol. Its IUPAC name is 3-(4-benzyltetradecan-5-yl)-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-(4-benzyltetradecan-5-yl)-1H-imidazol-3-ium
PubChem CID151912332
Molecular FormulaC24H39N2+
Molecular Weight355.59 g/mol
Exact Mass355.31
IUPAC Name3-(4-benzyltetradecan-5-yl)-1H-imidazol-3-ium
SMILESCCCCCCCCCC(C(CCC)Cc1ccccc1)[n+]1cc[nH]c1
InChIInChI=1S/C24H38N2/c1-3-5-6-7-8-9-13-17-24(26-19-18-25-21-26)23(14-4-2)20-22-15-11-10-12-16-22/h10-12,15-16,18-19,21,23-24H,3-9,13-14,17,20H2,1-2H3/p+1
InChIKeySVAOOIPTNHXJJN-UHFFFAOYSA-O
XLogP6.64
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.59
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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

3-(11-benzyldocosan-10-yl)-1H-imidazol-3-ium
CID 150805844
3-(10-benzylhexacosan-9-yl)-1H-imidazol-3-ium
CID 151815058
3-(10-benzylhexacosan-11-yl)-1H-imidazol-3-ium
CID 151316940
3-(19-benzyloctatriacontan-18-yl)-1H-imidazol-3-ium
CID 151659569
3-(9-benzyldocosan-10-yl)-1H-imidazol-3-ium
CID 150226273
3-(4-benzyloctadecan-3-yl)-1H-imidazol-3-ium
CID 150745893
3-(4-benzylhenicosan-3-yl)-1H-imidazol-3-ium
CID 151879177
3-(3-benzyldodecan-2-yl)-1H-imidazol-3-ium
CID 151765558
3-(3-methyl-1-phenyltridecan-4-yl)-1H-imidazol-3-ium
CID 69078057
3-(1-phenylheptadecan-4-yl)-1H-imidazol-3-ium chloride
CID 67198219
2-benzyloctadecan-1-ol
CID 67814123
3-octan-2-yl-1H-imidazol-3-ium
CID 66724305

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzyltetradecan-5-yl)-1H-imidazol-3-ium?
The IUPAC name of 3-(4-benzyltetradecan-5-yl)-1H-imidazol-3-ium (CID 151912332) is 3-(4-benzyltetradecan-5-yl)-1H-imidazol-3-ium.
What is the SMILES notation for 3-(4-benzyltetradecan-5-yl)-1H-imidazol-3-ium?
The canonical SMILES for 3-(4-benzyltetradecan-5-yl)-1H-imidazol-3-ium is CCCCCCCCCC(C(CCC)Cc1ccccc1)[n+]1cc[nH]c1.
What is the InChIKey of 3-(4-benzyltetradecan-5-yl)-1H-imidazol-3-ium?
The InChIKey is SVAOOIPTNHXJJN-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H38N2/c1-3-5-6-7-8-9-13-17-24(26-19-18-25-21-26)23(14-4-2)20-22-15-11-10-12-16-22/h10-12,15-16,18-19,21,23-24H,3-9,13-14,17,20H2,1-2H3/p+1.
What are the key properties of 3-(4-benzyltetradecan-5-yl)-1H-imidazol-3-ium?
3-(4-benzyltetradecan-5-yl)-1H-imidazol-3-ium has a molecular weight of 355.59 g/mol, XLogP of 6.64, 14 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzyltetradecan-5-yl)-1H-imidazol-3-ium is sourced from PubChem (CID 151912332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).