1-(2,4-dimethyl-1,2-diphenylpentan-3-yl)-3-tridecylimidazol-3-ium

C35H53N2+ — CID 150325533

IUPAC1-(2,4-dimethyl-1,2-diphenylpentan-3-yl)-3-tridecylimidazol-3-ium
SMILESCCCCCCCCCCCCC[n+]1ccn(C(C(C)C)C(C)(Cc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C35H53N2/c1-5-6-7-8-9-10-11-12-13-14-21-26-36-27-28-37(30-36)34(31(2)3)35(4,33-24-19-16-20-25-33)29-32-22-17-15-18-23-32/h15-20,22-25,27-28,30-31,34H,5-14,21,26,29H2,1-4H3/q+1
InChIKeyGOODJHMAFNBWKS-UHFFFAOYSA-N
MW501.82 g/mol
LogP9.48
Rot. Bonds18

About 1-(2,4-dimethyl-1,2-diphenylpentan-3-yl)-3-tridecylimidazol-3-ium

1-(2,4-dimethyl-1,2-diphenylpentan-3-yl)-3-tridecylimidazol-3-ium (PubChem CID 150325533) has the molecular formula C35H53N2+ and a molecular weight of 501.82 g/mol. Its IUPAC name is 1-(2,4-dimethyl-1,2-diphenylpentan-3-yl)-3-tridecylimidazol-3-ium.

Molecular Properties

Compound Name1-(2,4-dimethyl-1,2-diphenylpentan-3-yl)-3-tridecylimidazol-3-ium
PubChem CID150325533
Molecular FormulaC35H53N2+
Molecular Weight501.82 g/mol
Exact Mass501.42
IUPAC Name1-(2,4-dimethyl-1,2-diphenylpentan-3-yl)-3-tridecylimidazol-3-ium
SMILESCCCCCCCCCCCCC[n+]1ccn(C(C(C)C)C(C)(Cc2ccccc2)c2ccccc2)c1
InChIInChI=1S/C35H53N2/c1-5-6-7-8-9-10-11-12-13-14-21-26-36-27-28-37(30-36)34(31(2)3)35(4,33-24-19-16-20-25-33)29-32-22-17-15-18-23-32/h15-20,22-25,27-28,30-31,34H,5-14,21,26,29H2,1-4H3/q+1
InChIKeyGOODJHMAFNBWKS-UHFFFAOYSA-N
XLogP9.48
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.82
LogP ≤ 59.48
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-(2-methyl-1,2-diphenylhexan-3-yl)-3-pentadecylimidazol-3-ium
CID 162142963
1-(2-methyl-1,2-diphenyldodecan-3-yl)-3-tetradecylimidazol-3-ium
CID 152532514
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-hexadecyl-3-(2-methyl-1,2-diphenyloctadecan-3-yl)imidazol-1-ium
CID 150881932
1-dodecyl-3-(2-methyl-1,2-diphenylheptadecan-3-yl)imidazol-1-ium
CID 150175514
1-heptadecyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium
CID 151105497
1-(2-methyl-1,2-diphenylheptan-3-yl)-3-propylimidazol-3-ium
CID 151340685
1-ethyl-3-(2-methyl-1,2-diphenylpentadecan-3-yl)imidazol-1-ium
CID 151792913
1-dodecyl-3-heptan-2-ylimidazol-1-ium
CID 91113375
1-nonan-2-yl-3-tetradecylimidazol-3-ium
CID 87817060
1-hexan-2-yl-3-icosylimidazol-3-ium
CID 90844148

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethyl-1,2-diphenylpentan-3-yl)-3-tridecylimidazol-3-ium?
The IUPAC name of 1-(2,4-dimethyl-1,2-diphenylpentan-3-yl)-3-tridecylimidazol-3-ium (CID 150325533) is 1-(2,4-dimethyl-1,2-diphenylpentan-3-yl)-3-tridecylimidazol-3-ium.
What is the SMILES notation for 1-(2,4-dimethyl-1,2-diphenylpentan-3-yl)-3-tridecylimidazol-3-ium?
The canonical SMILES for 1-(2,4-dimethyl-1,2-diphenylpentan-3-yl)-3-tridecylimidazol-3-ium is CCCCCCCCCCCCC[n+]1ccn(C(C(C)C)C(C)(Cc2ccccc2)c2ccccc2)c1.
What is the InChIKey of 1-(2,4-dimethyl-1,2-diphenylpentan-3-yl)-3-tridecylimidazol-3-ium?
The InChIKey is GOODJHMAFNBWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53N2/c1-5-6-7-8-9-10-11-12-13-14-21-26-36-27-28-37(30-36)34(31(2)3)35(4,33-24-19-16-20-25-33)29-32-22-17-15-18-23-32/h15-20,22-25,27-28,30-31,34H,5-14,21,26,29H2,1-4H3/q+1.
What are the key properties of 1-(2,4-dimethyl-1,2-diphenylpentan-3-yl)-3-tridecylimidazol-3-ium?
1-(2,4-dimethyl-1,2-diphenylpentan-3-yl)-3-tridecylimidazol-3-ium has a molecular weight of 501.82 g/mol, XLogP of 9.48, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethyl-1,2-diphenylpentan-3-yl)-3-tridecylimidazol-3-ium is sourced from PubChem (CID 150325533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).