3-(10-benzylhexacosan-11-yl)-1H-imidazol-3-ium

C36H63N2+ — CID 151316940

IUPAC3-(10-benzylhexacosan-11-yl)-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCC(C(CCCCCCCCC)Cc1ccccc1)[n+]1cc[nH]c1
InChIInChI=1S/C36H62N2/c1-3-5-7-9-11-12-13-14-15-16-18-20-25-29-36(38-31-30-37-33-38)35(32-34-26-22-21-23-27-34)28-24-19-17-10-8-6-4-2/h21-23,26-27,30-31,33,35-36H,3-20,24-25,28-29,32H2,1-2H3/p+1
InChIKeyOFQBNHHXAGSFFE-UHFFFAOYSA-O
MW523.91 g/mol
LogP11.32
Rot. Bonds26

About 3-(10-benzylhexacosan-11-yl)-1H-imidazol-3-ium

3-(10-benzylhexacosan-11-yl)-1H-imidazol-3-ium (PubChem CID 151316940) has the molecular formula C36H63N2+ and a molecular weight of 523.91 g/mol. Its IUPAC name is 3-(10-benzylhexacosan-11-yl)-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-(10-benzylhexacosan-11-yl)-1H-imidazol-3-ium
PubChem CID151316940
Molecular FormulaC36H63N2+
Molecular Weight523.91 g/mol
Exact Mass523.50
IUPAC Name3-(10-benzylhexacosan-11-yl)-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCCCCC(C(CCCCCCCCC)Cc1ccccc1)[n+]1cc[nH]c1
InChIInChI=1S/C36H62N2/c1-3-5-7-9-11-12-13-14-15-16-18-20-25-29-36(38-31-30-37-33-38)35(32-34-26-22-21-23-27-34)28-24-19-17-10-8-6-4-2/h21-23,26-27,30-31,33,35-36H,3-20,24-25,28-29,32H2,1-2H3/p+1
InChIKeyOFQBNHHXAGSFFE-UHFFFAOYSA-O
XLogP11.32
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.91
LogP ≤ 511.32
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-(11-benzyldocosan-10-yl)-1H-imidazol-3-ium
CID 150805844
3-(10-benzylhexacosan-9-yl)-1H-imidazol-3-ium
CID 151815058
3-(19-benzyloctatriacontan-18-yl)-1H-imidazol-3-ium
CID 151659569
3-(9-benzyldocosan-10-yl)-1H-imidazol-3-ium
CID 150226273
3-(4-benzyltetradecan-5-yl)-1H-imidazol-3-ium
CID 151912332
3-(4-benzyloctadecan-3-yl)-1H-imidazol-3-ium
CID 150745893
3-(4-benzylhenicosan-3-yl)-1H-imidazol-3-ium
CID 151879177
3-(3-benzyldodecan-2-yl)-1H-imidazol-3-ium
CID 151765558
3-(3-methyl-1-phenyltridecan-4-yl)-1H-imidazol-3-ium
CID 69078057
3-(1-phenylheptadecan-4-yl)-1H-imidazol-3-ium chloride
CID 67198219
2-benzyloctadecan-1-ol
CID 67814123
3-octan-2-yl-1H-imidazol-3-ium
CID 66724305

Frequently Asked Questions

What is the IUPAC name of 3-(10-benzylhexacosan-11-yl)-1H-imidazol-3-ium?
The IUPAC name of 3-(10-benzylhexacosan-11-yl)-1H-imidazol-3-ium (CID 151316940) is 3-(10-benzylhexacosan-11-yl)-1H-imidazol-3-ium.
What is the SMILES notation for 3-(10-benzylhexacosan-11-yl)-1H-imidazol-3-ium?
The canonical SMILES for 3-(10-benzylhexacosan-11-yl)-1H-imidazol-3-ium is CCCCCCCCCCCCCCCC(C(CCCCCCCCC)Cc1ccccc1)[n+]1cc[nH]c1.
What is the InChIKey of 3-(10-benzylhexacosan-11-yl)-1H-imidazol-3-ium?
The InChIKey is OFQBNHHXAGSFFE-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H62N2/c1-3-5-7-9-11-12-13-14-15-16-18-20-25-29-36(38-31-30-37-33-38)35(32-34-26-22-21-23-27-34)28-24-19-17-10-8-6-4-2/h21-23,26-27,30-31,33,35-36H,3-20,24-25,28-29,32H2,1-2H3/p+1.
What are the key properties of 3-(10-benzylhexacosan-11-yl)-1H-imidazol-3-ium?
3-(10-benzylhexacosan-11-yl)-1H-imidazol-3-ium has a molecular weight of 523.91 g/mol, XLogP of 11.32, 26 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10-benzylhexacosan-11-yl)-1H-imidazol-3-ium is sourced from PubChem (CID 151316940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).