2-(2-methyl-1,2-diphenylhexan-3-yl)-1-tetradecylimidazole

C36H54N2 — CID 69387014

IUPAC2-(2-methyl-1,2-diphenylhexan-3-yl)-1-tetradecylimidazole
SMILESCCCCCCCCCCCCCCn1ccnc1C(CCC)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C36H54N2/c1-4-6-7-8-9-10-11-12-13-14-15-22-29-38-30-28-37-35(38)34(23-5-2)36(3,33-26-20-17-21-27-33)31-32-24-18-16-19-25-32/h16-21,24-28,30,34H,4-15,22-23,29,31H2,1-3H3
InChIKeyANFCKMILVAUWPZ-UHFFFAOYSA-N
MW514.84 g/mol
LogP10.67
Rot. Bonds20

About 2-(2-methyl-1,2-diphenylhexan-3-yl)-1-tetradecylimidazole

2-(2-methyl-1,2-diphenylhexan-3-yl)-1-tetradecylimidazole (PubChem CID 69387014) has the molecular formula C36H54N2 and a molecular weight of 514.84 g/mol. Its IUPAC name is 2-(2-methyl-1,2-diphenylhexan-3-yl)-1-tetradecylimidazole.

Molecular Properties

Compound Name2-(2-methyl-1,2-diphenylhexan-3-yl)-1-tetradecylimidazole
PubChem CID69387014
Molecular FormulaC36H54N2
Molecular Weight514.84 g/mol
Exact Mass514.43
IUPAC Name2-(2-methyl-1,2-diphenylhexan-3-yl)-1-tetradecylimidazole
SMILESCCCCCCCCCCCCCCn1ccnc1C(CCC)C(C)(Cc1ccccc1)c1ccccc1
InChIInChI=1S/C36H54N2/c1-4-6-7-8-9-10-11-12-13-14-15-22-29-38-30-28-37-35(38)34(23-5-2)36(3,33-26-20-17-21-27-33)31-32-24-18-16-19-25-32/h16-21,24-28,30,34H,4-15,22-23,29,31H2,1-3H3
InChIKeyANFCKMILVAUWPZ-UHFFFAOYSA-N
XLogP10.67
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.84
LogP ≤ 510.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-methyl-1,2-diphenylhexan-3-yl)-1-nonylimidazole
CID 69398151
2-(2-methyl-1,2-diphenylhexan-3-yl)-1-nonadecylimidazole
CID 69397182
2-(2-methyl-1,2-diphenyltetradecan-3-yl)-1-nonylimidazole
CID 69394767
2-(2-methyl-1,2-diphenylnonadecan-3-yl)-1-octadecylimidazole
CID 69393145
2-(2-methyl-1,2-diphenyltetradecan-3-yl)-1-tridecylimidazole
CID 69395057
1-hexyl-2-(2-methyl-1,2-diphenyloctadecan-3-yl)imidazole
CID 69394432
1-hexyl-2-(2-methyl-1,2-diphenylnonan-3-yl)imidazole
CID 69393943
2-(2-methyl-1,2-diphenyldecan-3-yl)-1-undecylimidazole
CID 69393726
2-(2-methyl-1,2-diphenylheptadecan-3-yl)-1-octadecylimidazole
CID 69395580
2-(2-methyl-1,2-diphenylhexadecan-3-yl)-1-tridecylimidazole
CID 69398198
2-(2-methyl-1,2-diphenylicosan-3-yl)-1-pentylimidazole
CID 69389553
2-(2-methyl-1,2-diphenylpentadecan-3-yl)-1-pentylimidazole
CID 69390029

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-1,2-diphenylhexan-3-yl)-1-tetradecylimidazole?
The IUPAC name of 2-(2-methyl-1,2-diphenylhexan-3-yl)-1-tetradecylimidazole (CID 69387014) is 2-(2-methyl-1,2-diphenylhexan-3-yl)-1-tetradecylimidazole.
What is the SMILES notation for 2-(2-methyl-1,2-diphenylhexan-3-yl)-1-tetradecylimidazole?
The canonical SMILES for 2-(2-methyl-1,2-diphenylhexan-3-yl)-1-tetradecylimidazole is CCCCCCCCCCCCCCn1ccnc1C(CCC)C(C)(Cc1ccccc1)c1ccccc1.
What is the InChIKey of 2-(2-methyl-1,2-diphenylhexan-3-yl)-1-tetradecylimidazole?
The InChIKey is ANFCKMILVAUWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N2/c1-4-6-7-8-9-10-11-12-13-14-15-22-29-38-30-28-37-35(38)34(23-5-2)36(3,33-26-20-17-21-27-33)31-32-24-18-16-19-25-32/h16-21,24-28,30,34H,4-15,22-23,29,31H2,1-3H3.
What are the key properties of 2-(2-methyl-1,2-diphenylhexan-3-yl)-1-tetradecylimidazole?
2-(2-methyl-1,2-diphenylhexan-3-yl)-1-tetradecylimidazole has a molecular weight of 514.84 g/mol, XLogP of 10.67, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-1,2-diphenylhexan-3-yl)-1-tetradecylimidazole is sourced from PubChem (CID 69387014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).