1-heptyl-3-(2-methyl-1,2-diphenyltridecan-3-yl)imidazol-1-ium

C36H55N2+ — CID 151272636

IUPAC1-heptyl-3-(2-methyl-1,2-diphenyltridecan-3-yl)imidazol-1-ium
SMILESCCCCCCCCCCC(n1cc[n+](CCCCCCC)c1)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C36H55N2/c1-4-6-8-10-11-12-13-21-27-35(38-30-29-37(32-38)28-22-14-9-7-5-2)36(3,34-25-19-16-20-26-34)31-33-23-17-15-18-24-33/h15-20,23-26,29-30,32,35H,4-14,21-22,27-28,31H2,1-3H3/q+1
InChIKeyNWRQMFSFBXYLID-UHFFFAOYSA-N
MW515.85 g/mol
LogP10.02
Rot. Bonds20

About 1-heptyl-3-(2-methyl-1,2-diphenyltridecan-3-yl)imidazol-1-ium

1-heptyl-3-(2-methyl-1,2-diphenyltridecan-3-yl)imidazol-1-ium (PubChem CID 151272636) has the molecular formula C36H55N2+ and a molecular weight of 515.85 g/mol. Its IUPAC name is 1-heptyl-3-(2-methyl-1,2-diphenyltridecan-3-yl)imidazol-1-ium.

Molecular Properties

Compound Name1-heptyl-3-(2-methyl-1,2-diphenyltridecan-3-yl)imidazol-1-ium
PubChem CID151272636
Molecular FormulaC36H55N2+
Molecular Weight515.85 g/mol
Exact Mass515.44
IUPAC Name1-heptyl-3-(2-methyl-1,2-diphenyltridecan-3-yl)imidazol-1-ium
SMILESCCCCCCCCCCC(n1cc[n+](CCCCCCC)c1)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C36H55N2/c1-4-6-8-10-11-12-13-21-27-35(38-30-29-37(32-38)28-22-14-9-7-5-2)36(3,34-25-19-16-20-26-34)31-33-23-17-15-18-24-33/h15-20,23-26,29-30,32,35H,4-14,21-22,27-28,31H2,1-3H3/q+1
InChIKeyNWRQMFSFBXYLID-UHFFFAOYSA-N
XLogP10.02
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.85
LogP ≤ 510.02
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-(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-diphenyldodecan-3-yl)-3-tetradecylimidazol-3-ium
CID 152532514
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-heptyl-3-(2-methyl-1,2-diphenyltridecan-3-yl)imidazol-1-ium?
The IUPAC name of 1-heptyl-3-(2-methyl-1,2-diphenyltridecan-3-yl)imidazol-1-ium (CID 151272636) is 1-heptyl-3-(2-methyl-1,2-diphenyltridecan-3-yl)imidazol-1-ium.
What is the SMILES notation for 1-heptyl-3-(2-methyl-1,2-diphenyltridecan-3-yl)imidazol-1-ium?
The canonical SMILES for 1-heptyl-3-(2-methyl-1,2-diphenyltridecan-3-yl)imidazol-1-ium is CCCCCCCCCCC(n1cc[n+](CCCCCCC)c1)C(C)(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 1-heptyl-3-(2-methyl-1,2-diphenyltridecan-3-yl)imidazol-1-ium?
The InChIKey is NWRQMFSFBXYLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H55N2/c1-4-6-8-10-11-12-13-21-27-35(38-30-29-37(32-38)28-22-14-9-7-5-2)36(3,34-25-19-16-20-26-34)31-33-23-17-15-18-24-33/h15-20,23-26,29-30,32,35H,4-14,21-22,27-28,31H2,1-3H3/q+1.
What are the key properties of 1-heptyl-3-(2-methyl-1,2-diphenyltridecan-3-yl)imidazol-1-ium?
1-heptyl-3-(2-methyl-1,2-diphenyltridecan-3-yl)imidazol-1-ium has a molecular weight of 515.85 g/mol, XLogP of 10.02, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-3-(2-methyl-1,2-diphenyltridecan-3-yl)imidazol-1-ium is sourced from PubChem (CID 151272636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).