3-benzyl-2-tetratriacontan-17-yl-1H-imidazol-3-ium

C44H79N2+ — CID 69405007

IUPAC3-benzyl-2-tetratriacontan-17-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)c1[nH]cc[n+]1Cc1ccccc1
InChIInChI=1S/C44H78N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-43(44-45-39-40-46(44)41-42-35-31-30-32-36-42)37-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-32,35-36,39-40,43H,3-29,33-34,37-38,41H2,1-2H3/p+1
InChIKeyVPQRJGMAUPIQBP-UHFFFAOYSA-O
MW636.13 g/mol
LogP14.57
Rot. Bonds34

About 3-benzyl-2-tetratriacontan-17-yl-1H-imidazol-3-ium

3-benzyl-2-tetratriacontan-17-yl-1H-imidazol-3-ium (PubChem CID 69405007) has the molecular formula C44H79N2+ and a molecular weight of 636.13 g/mol. Its IUPAC name is 3-benzyl-2-tetratriacontan-17-yl-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-benzyl-2-tetratriacontan-17-yl-1H-imidazol-3-ium
PubChem CID69405007
Molecular FormulaC44H79N2+
Molecular Weight636.13 g/mol
Exact Mass635.62
IUPAC Name3-benzyl-2-tetratriacontan-17-yl-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)c1[nH]cc[n+]1Cc1ccccc1
InChIInChI=1S/C44H78N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-43(44-45-39-40-46(44)41-42-35-31-30-32-36-42)37-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-32,35-36,39-40,43H,3-29,33-34,37-38,41H2,1-2H3/p+1
InChIKeyVPQRJGMAUPIQBP-UHFFFAOYSA-O
XLogP14.57
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds34
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.13
LogP ≤ 514.57
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-benzyl-2-[(14S)-octacosan-14-yl]-1H-imidazol-3-ium
CID 91489441
3-benzyl-2-[(8S)-pentacosan-8-yl]-1H-imidazol-3-ium
CID 91512997
3-benzyl-2-[(10S)-docosan-10-yl]-1H-imidazol-3-ium
CID 91029121
3-benzyl-2-[(12S)-triacontan-12-yl]-1H-imidazol-3-ium
CID 91125557
2-[(4S)-docosan-4-yl]-3-(3-phenylpropyl)-1H-imidazol-3-ium
CID 90886685
3-ethyl-2-[(8S)-henicosan-8-yl]-1H-imidazol-3-ium
CID 91092796
2-[(16S)-dotriacontan-16-yl]-3-ethyl-1H-imidazol-3-ium
CID 91870909
2-[(10S)-pentacosan-10-yl]-3-propyl-1H-imidazol-3-ium
CID 69407077
3-propyl-2-[(15S)-triacontan-15-yl]-1H-imidazol-3-ium
CID 91870907
2-[(9S)-pentacosan-9-yl]-3-propyl-1H-imidazol-3-ium
CID 91303595
3-propyl-2-[(14S)-triacontan-14-yl]-1H-imidazol-3-ium
CID 91240133
2-[(7S)-pentacosan-7-yl]-3-phenyl-1H-imidazol-3-ium
CID 91236468

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-tetratriacontan-17-yl-1H-imidazol-3-ium?
The IUPAC name of 3-benzyl-2-tetratriacontan-17-yl-1H-imidazol-3-ium (CID 69405007) is 3-benzyl-2-tetratriacontan-17-yl-1H-imidazol-3-ium.
What is the SMILES notation for 3-benzyl-2-tetratriacontan-17-yl-1H-imidazol-3-ium?
The canonical SMILES for 3-benzyl-2-tetratriacontan-17-yl-1H-imidazol-3-ium is CCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)c1[nH]cc[n+]1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-tetratriacontan-17-yl-1H-imidazol-3-ium?
The InChIKey is VPQRJGMAUPIQBP-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H78N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-43(44-45-39-40-46(44)41-42-35-31-30-32-36-42)37-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30-32,35-36,39-40,43H,3-29,33-34,37-38,41H2,1-2H3/p+1.
What are the key properties of 3-benzyl-2-tetratriacontan-17-yl-1H-imidazol-3-ium?
3-benzyl-2-tetratriacontan-17-yl-1H-imidazol-3-ium has a molecular weight of 636.13 g/mol, XLogP of 14.57, 34 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-tetratriacontan-17-yl-1H-imidazol-3-ium is sourced from PubChem (CID 69405007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).