2-(11-benzyltriacontan-12-yl)imidazol-2-ylium

C40H69N2+ — CID 91456144

IUPAC2-(11-benzyltriacontan-12-yl)imidazol-2-ylium
SMILESCCCCCCCCCCCCCCCCCCC([C+]1N=CC=N1)C(CCCCCCCCCC)Cc1ccccc1
InChIInChI=1S/C40H69N2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-29-33-39(40-41-34-35-42-40)38(36-37-30-26-25-27-31-37)32-28-23-21-12-10-8-6-4-2/h25-27,30-31,34-35,38-39H,3-24,28-29,32-33,36H2,1-2H3/q+1
InChIKeyWERLRNIZUYIRQD-UHFFFAOYSA-N
MW578.01 g/mol
LogP13.29
Rot. Bonds30

About 2-(11-benzyltriacontan-12-yl)imidazol-2-ylium

2-(11-benzyltriacontan-12-yl)imidazol-2-ylium (PubChem CID 91456144) has the molecular formula C40H69N2+ and a molecular weight of 578.01 g/mol. Its IUPAC name is 2-(11-benzyltriacontan-12-yl)imidazol-2-ylium.

Molecular Properties

Compound Name2-(11-benzyltriacontan-12-yl)imidazol-2-ylium
PubChem CID91456144
Molecular FormulaC40H69N2+
Molecular Weight578.01 g/mol
Exact Mass577.55
IUPAC Name2-(11-benzyltriacontan-12-yl)imidazol-2-ylium
SMILESCCCCCCCCCCCCCCCCCCC([C+]1N=CC=N1)C(CCCCCCCCCC)Cc1ccccc1
InChIInChI=1S/C40H69N2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-29-33-39(40-41-34-35-42-40)38(36-37-30-26-25-27-31-37)32-28-23-21-12-10-8-6-4-2/h25-27,30-31,34-35,38-39H,3-24,28-29,32-33,36H2,1-2H3/q+1
InChIKeyWERLRNIZUYIRQD-UHFFFAOYSA-N
XLogP13.29
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.01
LogP ≤ 513.29
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-(6-benzyloctadecan-7-yl)imidazol-2-ylium
CID 90994242
2-(11-benzylhenicosan-10-yl)imidazol-2-ylium
CID 91205852
2-(7-benzylheptadecan-6-yl)imidazol-2-ylium
CID 90732564
2-(6-benzylhexacosan-7-yl)imidazol-2-ylium
CID 90761555
2-(13-benzylnonacosan-12-yl)imidazol-2-ylium
CID 91518565
2-(7-benzyloctadecan-6-yl)imidazol-2-ylium
CID 91342043
2-(13-benzyloctacosan-12-yl)imidazol-2-ylium
CID 91503729
2-(14-benzyltriacontan-13-yl)imidazol-2-ylium
CID 91309935
2-(14-benzyldotriacontan-13-yl)imidazol-2-ylium
CID 91503517
2-(15-benzyltetratriacontan-16-yl)imidazol-2-ylium
CID 91009492
2-(16-benzylpentatriacontan-17-yl)imidazol-2-ylium
CID 91406870
2-(19-benzylhexatriacontan-18-yl)imidazol-2-ylium
CID 91589799

Frequently Asked Questions

What is the IUPAC name of 2-(11-benzyltriacontan-12-yl)imidazol-2-ylium?
The IUPAC name of 2-(11-benzyltriacontan-12-yl)imidazol-2-ylium (CID 91456144) is 2-(11-benzyltriacontan-12-yl)imidazol-2-ylium.
What is the SMILES notation for 2-(11-benzyltriacontan-12-yl)imidazol-2-ylium?
The canonical SMILES for 2-(11-benzyltriacontan-12-yl)imidazol-2-ylium is CCCCCCCCCCCCCCCCCCC([C+]1N=CC=N1)C(CCCCCCCCCC)Cc1ccccc1.
What is the InChIKey of 2-(11-benzyltriacontan-12-yl)imidazol-2-ylium?
The InChIKey is WERLRNIZUYIRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H69N2/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-22-24-29-33-39(40-41-34-35-42-40)38(36-37-30-26-25-27-31-37)32-28-23-21-12-10-8-6-4-2/h25-27,30-31,34-35,38-39H,3-24,28-29,32-33,36H2,1-2H3/q+1.
What are the key properties of 2-(11-benzyltriacontan-12-yl)imidazol-2-ylium?
2-(11-benzyltriacontan-12-yl)imidazol-2-ylium has a molecular weight of 578.01 g/mol, XLogP of 13.29, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(11-benzyltriacontan-12-yl)imidazol-2-ylium is sourced from PubChem (CID 91456144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).