1-(2-methyl-1,2-diphenylheptan-3-yl)-3-propylimidazol-3-ium

C26H35N2+ — CID 151340685

IUPAC1-(2-methyl-1,2-diphenylheptan-3-yl)-3-propylimidazol-3-ium
SMILESCCCCC(n1cc[n+](CCC)c1)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C26H35N2/c1-4-6-17-25(28-20-19-27(22-28)18-5-2)26(3,24-15-11-8-12-16-24)21-23-13-9-7-10-14-23/h7-16,19-20,22,25H,4-6,17-18,21H2,1-3H3/q+1
InChIKeyOKKGNHIBINDWCQ-UHFFFAOYSA-N
MW375.58 g/mol
LogP6.12
Rot. Bonds10

About 1-(2-methyl-1,2-diphenylheptan-3-yl)-3-propylimidazol-3-ium

1-(2-methyl-1,2-diphenylheptan-3-yl)-3-propylimidazol-3-ium (PubChem CID 151340685) has the molecular formula C26H35N2+ and a molecular weight of 375.58 g/mol. Its IUPAC name is 1-(2-methyl-1,2-diphenylheptan-3-yl)-3-propylimidazol-3-ium.

Molecular Properties

Compound Name1-(2-methyl-1,2-diphenylheptan-3-yl)-3-propylimidazol-3-ium
PubChem CID151340685
Molecular FormulaC26H35N2+
Molecular Weight375.58 g/mol
Exact Mass375.28
IUPAC Name1-(2-methyl-1,2-diphenylheptan-3-yl)-3-propylimidazol-3-ium
SMILESCCCCC(n1cc[n+](CCC)c1)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C26H35N2/c1-4-6-17-25(28-20-19-27(22-28)18-5-2)26(3,24-15-11-8-12-16-24)21-23-13-9-7-10-14-23/h7-16,19-20,22,25H,4-6,17-18,21H2,1-3H3/q+1
InChIKeyOKKGNHIBINDWCQ-UHFFFAOYSA-N
XLogP6.12
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.58
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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-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-(2,4-dimethyl-1,2-diphenylpentan-3-yl)-3-tridecylimidazol-3-ium
CID 150325533
2-(2-methyl-1,2-diphenylheptadecan-3-yl)-3-propyl-1H-imidazol-3-ium
CID 91536510
2-(2-methyl-1,2-diphenylpentadecan-3-yl)-3-propyl-1H-imidazol-3-ium
CID 90912693
3-dodecyl-2-(2-methyl-1,2-diphenylicosan-3-yl)-1H-imidazol-3-ium
CID 91046222

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,2-diphenylheptan-3-yl)-3-propylimidazol-3-ium?
The IUPAC name of 1-(2-methyl-1,2-diphenylheptan-3-yl)-3-propylimidazol-3-ium (CID 151340685) is 1-(2-methyl-1,2-diphenylheptan-3-yl)-3-propylimidazol-3-ium.
What is the SMILES notation for 1-(2-methyl-1,2-diphenylheptan-3-yl)-3-propylimidazol-3-ium?
The canonical SMILES for 1-(2-methyl-1,2-diphenylheptan-3-yl)-3-propylimidazol-3-ium is CCCCC(n1cc[n+](CCC)c1)C(C)(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 1-(2-methyl-1,2-diphenylheptan-3-yl)-3-propylimidazol-3-ium?
The InChIKey is OKKGNHIBINDWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N2/c1-4-6-17-25(28-20-19-27(22-28)18-5-2)26(3,24-15-11-8-12-16-24)21-23-13-9-7-10-14-23/h7-16,19-20,22,25H,4-6,17-18,21H2,1-3H3/q+1.
What are the key properties of 1-(2-methyl-1,2-diphenylheptan-3-yl)-3-propylimidazol-3-ium?
1-(2-methyl-1,2-diphenylheptan-3-yl)-3-propylimidazol-3-ium has a molecular weight of 375.58 g/mol, XLogP of 6.12, 10 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-diphenylheptan-3-yl)-3-propylimidazol-3-ium is sourced from PubChem (CID 151340685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).