2-(1-phenylhenicosan-2-yl)imidazol-2-ylium

C30H49N2+ — CID 90903928

IUPAC2-(1-phenylhenicosan-2-yl)imidazol-2-ylium
SMILESCCCCCCCCCCCCCCCCCCCC(Cc1ccccc1)[C+]1N=CC=N1
InChIInChI=1S/C30H49N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-29(30-31-25-26-32-30)27-28-22-19-18-20-23-28/h18-20,22-23,25-26,29H,2-17,21,24,27H2,1H3/q+1
InChIKeyLFWUWFGEXKGLQX-UHFFFAOYSA-N
MW437.74 g/mol
LogP9.53
Rot. Bonds21

About 2-(1-phenylhenicosan-2-yl)imidazol-2-ylium

2-(1-phenylhenicosan-2-yl)imidazol-2-ylium (PubChem CID 90903928) has the molecular formula C30H49N2+ and a molecular weight of 437.74 g/mol. Its IUPAC name is 2-(1-phenylhenicosan-2-yl)imidazol-2-ylium.

Molecular Properties

Compound Name2-(1-phenylhenicosan-2-yl)imidazol-2-ylium
PubChem CID90903928
Molecular FormulaC30H49N2+
Molecular Weight437.74 g/mol
Exact Mass437.39
IUPAC Name2-(1-phenylhenicosan-2-yl)imidazol-2-ylium
SMILESCCCCCCCCCCCCCCCCCCCC(Cc1ccccc1)[C+]1N=CC=N1
InChIInChI=1S/C30H49N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-29(30-31-25-26-32-30)27-28-22-19-18-20-23-28/h18-20,22-23,25-26,29H,2-17,21,24,27H2,1H3/q+1
InChIKeyLFWUWFGEXKGLQX-UHFFFAOYSA-N
XLogP9.53
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.74
LogP ≤ 59.53
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-(1-phenyldodecan-3-yl)imidazol-2-ylium
CID 91390584
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

Frequently Asked Questions

What is the IUPAC name of 2-(1-phenylhenicosan-2-yl)imidazol-2-ylium?
The IUPAC name of 2-(1-phenylhenicosan-2-yl)imidazol-2-ylium (CID 90903928) is 2-(1-phenylhenicosan-2-yl)imidazol-2-ylium.
What is the SMILES notation for 2-(1-phenylhenicosan-2-yl)imidazol-2-ylium?
The canonical SMILES for 2-(1-phenylhenicosan-2-yl)imidazol-2-ylium is CCCCCCCCCCCCCCCCCCCC(Cc1ccccc1)[C+]1N=CC=N1.
What is the InChIKey of 2-(1-phenylhenicosan-2-yl)imidazol-2-ylium?
The InChIKey is LFWUWFGEXKGLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-29(30-31-25-26-32-30)27-28-22-19-18-20-23-28/h18-20,22-23,25-26,29H,2-17,21,24,27H2,1H3/q+1.
What are the key properties of 2-(1-phenylhenicosan-2-yl)imidazol-2-ylium?
2-(1-phenylhenicosan-2-yl)imidazol-2-ylium has a molecular weight of 437.74 g/mol, XLogP of 9.53, 21 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-phenylhenicosan-2-yl)imidazol-2-ylium is sourced from PubChem (CID 90903928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).