2-(3-benzylundecan-4-yl)imidazol-2-ylium

C21H31N2+ — CID 90791840

IUPAC2-(3-benzylundecan-4-yl)imidazol-2-ylium
SMILESCCCCCCCC([C+]1N=CC=N1)C(CC)Cc1ccccc1
InChIInChI=1S/C21H31N2/c1-3-5-6-7-11-14-20(21-22-15-16-23-21)19(4-2)17-18-12-9-8-10-13-18/h8-10,12-13,15-16,19-20H,3-7,11,14,17H2,1-2H3/q+1
InChIKeyOSLHWVHWIFTBQP-UHFFFAOYSA-N
MW311.49 g/mol
LogP5.88
Rot. Bonds11

About 2-(3-benzylundecan-4-yl)imidazol-2-ylium

2-(3-benzylundecan-4-yl)imidazol-2-ylium (PubChem CID 90791840) has the molecular formula C21H31N2+ and a molecular weight of 311.49 g/mol. Its IUPAC name is 2-(3-benzylundecan-4-yl)imidazol-2-ylium.

Molecular Properties

Compound Name2-(3-benzylundecan-4-yl)imidazol-2-ylium
PubChem CID90791840
Molecular FormulaC21H31N2+
Molecular Weight311.49 g/mol
Exact Mass311.25
IUPAC Name2-(3-benzylundecan-4-yl)imidazol-2-ylium
SMILESCCCCCCCC([C+]1N=CC=N1)C(CC)Cc1ccccc1
InChIInChI=1S/C21H31N2/c1-3-5-6-7-11-14-20(21-22-15-16-23-21)19(4-2)17-18-12-9-8-10-13-18/h8-10,12-13,15-16,19-20H,3-7,11,14,17H2,1-2H3/q+1
InChIKeyOSLHWVHWIFTBQP-UHFFFAOYSA-N
XLogP5.88
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.49
LogP ≤ 55.88
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-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-(6-benzyloctadecan-7-yl)imidazol-2-ylium
CID 90994242
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
2-(14-benzyldotriacontan-13-yl)imidazol-2-ylium
CID 91503517

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylundecan-4-yl)imidazol-2-ylium?
The IUPAC name of 2-(3-benzylundecan-4-yl)imidazol-2-ylium (CID 90791840) is 2-(3-benzylundecan-4-yl)imidazol-2-ylium.
What is the SMILES notation for 2-(3-benzylundecan-4-yl)imidazol-2-ylium?
The canonical SMILES for 2-(3-benzylundecan-4-yl)imidazol-2-ylium is CCCCCCCC([C+]1N=CC=N1)C(CC)Cc1ccccc1.
What is the InChIKey of 2-(3-benzylundecan-4-yl)imidazol-2-ylium?
The InChIKey is OSLHWVHWIFTBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N2/c1-3-5-6-7-11-14-20(21-22-15-16-23-21)19(4-2)17-18-12-9-8-10-13-18/h8-10,12-13,15-16,19-20H,3-7,11,14,17H2,1-2H3/q+1.
What are the key properties of 2-(3-benzylundecan-4-yl)imidazol-2-ylium?
2-(3-benzylundecan-4-yl)imidazol-2-ylium has a molecular weight of 311.49 g/mol, XLogP of 5.88, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylundecan-4-yl)imidazol-2-ylium is sourced from PubChem (CID 90791840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).