1-(2-methyl-1,2-diphenyldodecan-3-yl)-3-tetradecylimidazol-3-ium

C42H67N2+ — CID 152532514

IUPAC1-(2-methyl-1,2-diphenyldodecan-3-yl)-3-tetradecylimidazol-3-ium
SMILESCCCCCCCCCCCCCC[n+]1ccn(C(CCCCCCCCC)C(C)(Cc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C42H67N2/c1-4-6-8-10-12-13-14-15-16-18-20-28-34-43-35-36-44(38-43)41(33-27-19-17-11-9-7-5-2)42(3,40-31-25-22-26-32-40)37-39-29-23-21-24-30-39/h21-26,29-32,35-36,38,41H,4-20,27-28,33-34,37H2,1-3H3/q+1
InChIKeyYJUZDNOVXSOLBE-UHFFFAOYSA-N
MW600.01 g/mol
LogP12.36
Rot. Bonds26

About 1-(2-methyl-1,2-diphenyldodecan-3-yl)-3-tetradecylimidazol-3-ium

1-(2-methyl-1,2-diphenyldodecan-3-yl)-3-tetradecylimidazol-3-ium (PubChem CID 152532514) has the molecular formula C42H67N2+ and a molecular weight of 600.01 g/mol. Its IUPAC name is 1-(2-methyl-1,2-diphenyldodecan-3-yl)-3-tetradecylimidazol-3-ium.

Molecular Properties

Compound Name1-(2-methyl-1,2-diphenyldodecan-3-yl)-3-tetradecylimidazol-3-ium
PubChem CID152532514
Molecular FormulaC42H67N2+
Molecular Weight600.01 g/mol
Exact Mass599.53
IUPAC Name1-(2-methyl-1,2-diphenyldodecan-3-yl)-3-tetradecylimidazol-3-ium
SMILESCCCCCCCCCCCCCC[n+]1ccn(C(CCCCCCCCC)C(C)(Cc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C42H67N2/c1-4-6-8-10-12-13-14-15-16-18-20-28-34-43-35-36-44(38-43)41(33-27-19-17-11-9-7-5-2)42(3,40-31-25-22-26-32-40)37-39-29-23-21-24-30-39/h21-26,29-32,35-36,38,41H,4-20,27-28,33-34,37H2,1-3H3/q+1
InChIKeyYJUZDNOVXSOLBE-UHFFFAOYSA-N
XLogP12.36
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.01
LogP ≤ 512.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1-hexadecyl-3-(2-methyl-1,2-diphenyloctadecan-3-yl)imidazol-1-ium
CID 150881932
1-heptyl-3-(2-methyl-1,2-diphenyltridecan-3-yl)imidazol-1-ium
CID 151272636
1-(2-methyl-1,2-diphenylhenicosan-3-yl)-3-tridecylimidazol-3-ium
CID 151999600
1-heptadecyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium
CID 151105497
1-dodecyl-3-(2-methyl-1,2-diphenylheptadecan-3-yl)imidazol-1-ium
CID 150175514
1-(2-methyl-1,2-diphenylhexan-3-yl)-3-pentadecylimidazol-3-ium
CID 162142963
1-ethyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium
CID 151792913
1-(2-methyl-1,2-diphenylheptan-3-yl)-3-propylimidazol-3-ium
CID 151340685
1-(2,4-dimethyl-1,2-diphenylpentan-3-yl)-3-tridecylimidazol-3-ium
CID 150325533
3-heptyl-2-(2-methyl-1,2-diphenyldodecan-3-yl)-1H-imidazol-3-ium
CID 90819155
3-hexyl-2-(2-methyl-1,2-diphenylnonadecan-3-yl)-1H-imidazol-3-ium
CID 91186468
2-(2-methyl-1,2-diphenyloctadecan-3-yl)-3-pentyl-1H-imidazol-3-ium
CID 91241520

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,2-diphenyldodecan-3-yl)-3-tetradecylimidazol-3-ium?
The IUPAC name of 1-(2-methyl-1,2-diphenyldodecan-3-yl)-3-tetradecylimidazol-3-ium (CID 152532514) is 1-(2-methyl-1,2-diphenyldodecan-3-yl)-3-tetradecylimidazol-3-ium.
What is the SMILES notation for 1-(2-methyl-1,2-diphenyldodecan-3-yl)-3-tetradecylimidazol-3-ium?
The canonical SMILES for 1-(2-methyl-1,2-diphenyldodecan-3-yl)-3-tetradecylimidazol-3-ium is CCCCCCCCCCCCCC[n+]1ccn(C(CCCCCCCCC)C(C)(Cc2ccccc2)c2ccccc2)c1.
What is the InChIKey of 1-(2-methyl-1,2-diphenyldodecan-3-yl)-3-tetradecylimidazol-3-ium?
The InChIKey is YJUZDNOVXSOLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H67N2/c1-4-6-8-10-12-13-14-15-16-18-20-28-34-43-35-36-44(38-43)41(33-27-19-17-11-9-7-5-2)42(3,40-31-25-22-26-32-40)37-39-29-23-21-24-30-39/h21-26,29-32,35-36,38,41H,4-20,27-28,33-34,37H2,1-3H3/q+1.
What are the key properties of 1-(2-methyl-1,2-diphenyldodecan-3-yl)-3-tetradecylimidazol-3-ium?
1-(2-methyl-1,2-diphenyldodecan-3-yl)-3-tetradecylimidazol-3-ium has a molecular weight of 600.01 g/mol, XLogP of 12.36, 26 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,2-diphenyldodecan-3-yl)-3-tetradecylimidazol-3-ium is sourced from PubChem (CID 152532514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).