3-(4-benzylhenicosan-3-yl)-1H-imidazol-3-ium

C31H53N2+ — CID 151879177

IUPAC3-(4-benzylhenicosan-3-yl)-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCC(Cc1ccccc1)C(CC)[n+]1cc[nH]c1
InChIInChI=1S/C31H52N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-30(27-29-22-19-18-20-23-29)31(4-2)33-26-25-32-28-33/h18-20,22-23,25-26,28,30-31H,3-17,21,24,27H2,1-2H3/p+1
InChIKeySOIPDIXUOYQARC-UHFFFAOYSA-O
MW453.78 g/mol
LogP9.37
Rot. Bonds21

About 3-(4-benzylhenicosan-3-yl)-1H-imidazol-3-ium

3-(4-benzylhenicosan-3-yl)-1H-imidazol-3-ium (PubChem CID 151879177) has the molecular formula C31H53N2+ and a molecular weight of 453.78 g/mol. Its IUPAC name is 3-(4-benzylhenicosan-3-yl)-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-(4-benzylhenicosan-3-yl)-1H-imidazol-3-ium
PubChem CID151879177
Molecular FormulaC31H53N2+
Molecular Weight453.78 g/mol
Exact Mass453.42
IUPAC Name3-(4-benzylhenicosan-3-yl)-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCC(Cc1ccccc1)C(CC)[n+]1cc[nH]c1
InChIInChI=1S/C31H52N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-30(27-29-22-19-18-20-23-29)31(4-2)33-26-25-32-28-33/h18-20,22-23,25-26,28,30-31H,3-17,21,24,27H2,1-2H3/p+1
InChIKeySOIPDIXUOYQARC-UHFFFAOYSA-O
XLogP9.37
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.78
LogP ≤ 59.37
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-(4-benzyloctadecan-3-yl)-1H-imidazol-3-ium
CID 150745893
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-benzyltetradecan-5-yl)-1H-imidazol-3-ium
CID 151912332
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-benzylhenicosan-3-yl)-1H-imidazol-3-ium?
The IUPAC name of 3-(4-benzylhenicosan-3-yl)-1H-imidazol-3-ium (CID 151879177) is 3-(4-benzylhenicosan-3-yl)-1H-imidazol-3-ium.
What is the SMILES notation for 3-(4-benzylhenicosan-3-yl)-1H-imidazol-3-ium?
The canonical SMILES for 3-(4-benzylhenicosan-3-yl)-1H-imidazol-3-ium is CCCCCCCCCCCCCCCCCC(Cc1ccccc1)C(CC)[n+]1cc[nH]c1.
What is the InChIKey of 3-(4-benzylhenicosan-3-yl)-1H-imidazol-3-ium?
The InChIKey is SOIPDIXUOYQARC-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H52N2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-30(27-29-22-19-18-20-23-29)31(4-2)33-26-25-32-28-33/h18-20,22-23,25-26,28,30-31H,3-17,21,24,27H2,1-2H3/p+1.
What are the key properties of 3-(4-benzylhenicosan-3-yl)-1H-imidazol-3-ium?
3-(4-benzylhenicosan-3-yl)-1H-imidazol-3-ium has a molecular weight of 453.78 g/mol, XLogP of 9.37, 21 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylhenicosan-3-yl)-1H-imidazol-3-ium is sourced from PubChem (CID 151879177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).