2-(3-benzyl-2-methyldocosan-4-yl)imidazol-2-ylium

C33H55N2+ — CID 91097666

IUPAC2-(3-benzyl-2-methyldocosan-4-yl)imidazol-2-ylium
SMILESCCCCCCCCCCCCCCCCCCC([C+]1N=CC=N1)C(Cc1ccccc1)C(C)C
InChIInChI=1S/C33H55N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-31(33-34-26-27-35-33)32(29(2)3)28-30-23-20-19-21-24-30/h19-21,23-24,26-27,29,31-32H,4-18,22,25,28H2,1-3H3/q+1
InChIKeyWUBKRXCEFAJSIG-UHFFFAOYSA-N
MW479.82 g/mol
LogP10.41
Rot. Bonds22

About 2-(3-benzyl-2-methyldocosan-4-yl)imidazol-2-ylium

2-(3-benzyl-2-methyldocosan-4-yl)imidazol-2-ylium (PubChem CID 91097666) has the molecular formula C33H55N2+ and a molecular weight of 479.82 g/mol. Its IUPAC name is 2-(3-benzyl-2-methyldocosan-4-yl)imidazol-2-ylium.

Molecular Properties

Compound Name2-(3-benzyl-2-methyldocosan-4-yl)imidazol-2-ylium
PubChem CID91097666
Molecular FormulaC33H55N2+
Molecular Weight479.82 g/mol
Exact Mass479.44
IUPAC Name2-(3-benzyl-2-methyldocosan-4-yl)imidazol-2-ylium
SMILESCCCCCCCCCCCCCCCCCCC([C+]1N=CC=N1)C(Cc1ccccc1)C(C)C
InChIInChI=1S/C33H55N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-31(33-34-26-27-35-33)32(29(2)3)28-30-23-20-19-21-24-30/h19-21,23-24,26-27,29,31-32H,4-18,22,25,28H2,1-3H3/q+1
InChIKeyWUBKRXCEFAJSIG-UHFFFAOYSA-N
XLogP10.41
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.82
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-(2-methyl-1-phenylheptadecan-3-yl)imidazol-2-ylium
CID 91332281
2-(2-benzyl-1-phenyldodecan-3-yl)imidazol-2-ylium
CID 90721073
2-(2-benzyl-1-phenylicosan-3-yl)imidazol-2-ylium
CID 90694425
2-(7-benzylheptadecan-6-yl)imidazol-2-ylium
CID 90732564
2-(6-benzylhexacosan-7-yl)imidazol-2-ylium
CID 90761555
2-(11-benzylhenicosan-10-yl)imidazol-2-ylium
CID 91205852
2-(13-benzylnonacosan-12-yl)imidazol-2-ylium
CID 91518565
2-(7-benzyloctadecan-6-yl)imidazol-2-ylium
CID 91342043
2-(15-benzyltetratriacontan-16-yl)imidazol-2-ylium
CID 91009492
2-(14-benzyltriacontan-13-yl)imidazol-2-ylium
CID 91309935
2-(11-benzyltriacontan-12-yl)imidazol-2-ylium
CID 91456144
2-(13-benzyloctacosan-12-yl)imidazol-2-ylium
CID 91503729

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-2-methyldocosan-4-yl)imidazol-2-ylium?
The IUPAC name of 2-(3-benzyl-2-methyldocosan-4-yl)imidazol-2-ylium (CID 91097666) is 2-(3-benzyl-2-methyldocosan-4-yl)imidazol-2-ylium.
What is the SMILES notation for 2-(3-benzyl-2-methyldocosan-4-yl)imidazol-2-ylium?
The canonical SMILES for 2-(3-benzyl-2-methyldocosan-4-yl)imidazol-2-ylium is CCCCCCCCCCCCCCCCCCC([C+]1N=CC=N1)C(Cc1ccccc1)C(C)C.
What is the InChIKey of 2-(3-benzyl-2-methyldocosan-4-yl)imidazol-2-ylium?
The InChIKey is WUBKRXCEFAJSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H55N2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-31(33-34-26-27-35-33)32(29(2)3)28-30-23-20-19-21-24-30/h19-21,23-24,26-27,29,31-32H,4-18,22,25,28H2,1-3H3/q+1.
What are the key properties of 2-(3-benzyl-2-methyldocosan-4-yl)imidazol-2-ylium?
2-(3-benzyl-2-methyldocosan-4-yl)imidazol-2-ylium has a molecular weight of 479.82 g/mol, XLogP of 10.41, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-2-methyldocosan-4-yl)imidazol-2-ylium is sourced from PubChem (CID 91097666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).