1-dodecyl-3-(2-methyl-1,2-diphenylheptadecan-3-yl)imidazol-1-ium

C45H73N2+ — CID 150175514

IUPAC1-dodecyl-3-(2-methyl-1,2-diphenylheptadecan-3-yl)imidazol-1-ium
SMILESCCCCCCCCCCCCCCC(n1cc[n+](CCCCCCCCCCCC)c1)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C45H73N2/c1-4-6-8-10-12-14-16-17-18-20-22-30-36-44(45(3,43-34-28-25-29-35-43)40-42-32-26-24-27-33-42)47-39-38-46(41-47)37-31-23-21-19-15-13-11-9-7-5-2/h24-29,32-35,38-39,41,44H,4-23,30-31,36-37,40H2,1-3H3/q+1
InChIKeyFKIGUSHJODVLHN-UHFFFAOYSA-N
MW642.09 g/mol
LogP13.53
Rot. Bonds29

About 1-dodecyl-3-(2-methyl-1,2-diphenylheptadecan-3-yl)imidazol-1-ium

1-dodecyl-3-(2-methyl-1,2-diphenylheptadecan-3-yl)imidazol-1-ium (PubChem CID 150175514) has the molecular formula C45H73N2+ and a molecular weight of 642.09 g/mol. Its IUPAC name is 1-dodecyl-3-(2-methyl-1,2-diphenylheptadecan-3-yl)imidazol-1-ium.

Molecular Properties

Compound Name1-dodecyl-3-(2-methyl-1,2-diphenylheptadecan-3-yl)imidazol-1-ium
PubChem CID150175514
Molecular FormulaC45H73N2+
Molecular Weight642.09 g/mol
Exact Mass641.58
IUPAC Name1-dodecyl-3-(2-methyl-1,2-diphenylheptadecan-3-yl)imidazol-1-ium
SMILESCCCCCCCCCCCCCCC(n1cc[n+](CCCCCCCCCCCC)c1)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C45H73N2/c1-4-6-8-10-12-14-16-17-18-20-22-30-36-44(45(3,43-34-28-25-29-35-43)40-42-32-26-24-27-33-42)47-39-38-46(41-47)37-31-23-21-19-15-13-11-9-7-5-2/h24-29,32-35,38-39,41,44H,4-23,30-31,36-37,40H2,1-3H3/q+1
InChIKeyFKIGUSHJODVLHN-UHFFFAOYSA-N
XLogP13.53
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds29
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.09
LogP ≤ 513.53
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-(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-dodecyl-3-(2-methyl-1,2-diphenylheptadecan-3-yl)imidazol-1-ium?
The IUPAC name of 1-dodecyl-3-(2-methyl-1,2-diphenylheptadecan-3-yl)imidazol-1-ium (CID 150175514) is 1-dodecyl-3-(2-methyl-1,2-diphenylheptadecan-3-yl)imidazol-1-ium.
What is the SMILES notation for 1-dodecyl-3-(2-methyl-1,2-diphenylheptadecan-3-yl)imidazol-1-ium?
The canonical SMILES for 1-dodecyl-3-(2-methyl-1,2-diphenylheptadecan-3-yl)imidazol-1-ium is CCCCCCCCCCCCCCC(n1cc[n+](CCCCCCCCCCCC)c1)C(C)(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 1-dodecyl-3-(2-methyl-1,2-diphenylheptadecan-3-yl)imidazol-1-ium?
The InChIKey is FKIGUSHJODVLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H73N2/c1-4-6-8-10-12-14-16-17-18-20-22-30-36-44(45(3,43-34-28-25-29-35-43)40-42-32-26-24-27-33-42)47-39-38-46(41-47)37-31-23-21-19-15-13-11-9-7-5-2/h24-29,32-35,38-39,41,44H,4-23,30-31,36-37,40H2,1-3H3/q+1.
What are the key properties of 1-dodecyl-3-(2-methyl-1,2-diphenylheptadecan-3-yl)imidazol-1-ium?
1-dodecyl-3-(2-methyl-1,2-diphenylheptadecan-3-yl)imidazol-1-ium has a molecular weight of 642.09 g/mol, XLogP of 13.53, 29 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-(2-methyl-1,2-diphenylheptadecan-3-yl)imidazol-1-ium is sourced from PubChem (CID 150175514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).