3-(9-benzyldocosan-10-yl)-1H-imidazol-3-ium

C32H55N2+ — CID 150226273

IUPAC3-(9-benzyldocosan-10-yl)-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCC(C(CCCCCCCC)Cc1ccccc1)[n+]1cc[nH]c1
InChIInChI=1S/C32H54N2/c1-3-5-7-9-11-12-13-14-16-21-25-32(34-27-26-33-29-34)31(24-20-15-10-8-6-4-2)28-30-22-18-17-19-23-30/h17-19,22-23,26-27,29,31-32H,3-16,20-21,24-25,28H2,1-2H3/p+1
InChIKeyFUNLMIGTLAWQAX-UHFFFAOYSA-O
MW467.81 g/mol
LogP9.76
Rot. Bonds22

About 3-(9-benzyldocosan-10-yl)-1H-imidazol-3-ium

3-(9-benzyldocosan-10-yl)-1H-imidazol-3-ium (PubChem CID 150226273) has the molecular formula C32H55N2+ and a molecular weight of 467.81 g/mol. Its IUPAC name is 3-(9-benzyldocosan-10-yl)-1H-imidazol-3-ium.

Molecular Properties

Compound Name3-(9-benzyldocosan-10-yl)-1H-imidazol-3-ium
PubChem CID150226273
Molecular FormulaC32H55N2+
Molecular Weight467.81 g/mol
Exact Mass467.44
IUPAC Name3-(9-benzyldocosan-10-yl)-1H-imidazol-3-ium
SMILESCCCCCCCCCCCCC(C(CCCCCCCC)Cc1ccccc1)[n+]1cc[nH]c1
InChIInChI=1S/C32H54N2/c1-3-5-7-9-11-12-13-14-16-21-25-32(34-27-26-33-29-34)31(24-20-15-10-8-6-4-2)28-30-22-18-17-19-23-30/h17-19,22-23,26-27,29,31-32H,3-16,20-21,24-25,28H2,1-2H3/p+1
InChIKeyFUNLMIGTLAWQAX-UHFFFAOYSA-O
XLogP9.76
TPSA19.67 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.81
LogP ≤ 59.76
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-(10-benzylhexacosan-11-yl)-1H-imidazol-3-ium
CID 151316940
3-(19-benzyloctatriacontan-18-yl)-1H-imidazol-3-ium
CID 151659569
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-(9-benzyldocosan-10-yl)-1H-imidazol-3-ium?
The IUPAC name of 3-(9-benzyldocosan-10-yl)-1H-imidazol-3-ium (CID 150226273) is 3-(9-benzyldocosan-10-yl)-1H-imidazol-3-ium.
What is the SMILES notation for 3-(9-benzyldocosan-10-yl)-1H-imidazol-3-ium?
The canonical SMILES for 3-(9-benzyldocosan-10-yl)-1H-imidazol-3-ium is CCCCCCCCCCCCC(C(CCCCCCCC)Cc1ccccc1)[n+]1cc[nH]c1.
What is the InChIKey of 3-(9-benzyldocosan-10-yl)-1H-imidazol-3-ium?
The InChIKey is FUNLMIGTLAWQAX-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H54N2/c1-3-5-7-9-11-12-13-14-16-21-25-32(34-27-26-33-29-34)31(24-20-15-10-8-6-4-2)28-30-22-18-17-19-23-30/h17-19,22-23,26-27,29,31-32H,3-16,20-21,24-25,28H2,1-2H3/p+1.
What are the key properties of 3-(9-benzyldocosan-10-yl)-1H-imidazol-3-ium?
3-(9-benzyldocosan-10-yl)-1H-imidazol-3-ium has a molecular weight of 467.81 g/mol, XLogP of 9.76, 22 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-benzyldocosan-10-yl)-1H-imidazol-3-ium is sourced from PubChem (CID 150226273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).