2-(3-methylphenyl)-1-octadecylbenzimidazole

C32H48N2 — CID 17000753

IUPAC2-(3-methylphenyl)-1-octadecylbenzimidazole
SMILESCCCCCCCCCCCCCCCCCCn1c(-c2cccc(C)c2)nc2ccccc21
InChIInChI=1S/C32H48N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-34-31-25-19-18-24-30(31)33-32(34)29-23-21-22-28(2)27-29/h18-19,21-25,27H,3-17,20,26H2,1-2H3
InChIKeyPIFZRDMSGIUIQP-UHFFFAOYSA-N
MW460.75 g/mol
LogP10.27
Rot. Bonds18

About 2-(3-methylphenyl)-1-octadecylbenzimidazole

2-(3-methylphenyl)-1-octadecylbenzimidazole (PubChem CID 17000753) has the molecular formula C32H48N2 and a molecular weight of 460.75 g/mol. Its IUPAC name is 2-(3-methylphenyl)-1-octadecylbenzimidazole.

Molecular Properties

Compound Name2-(3-methylphenyl)-1-octadecylbenzimidazole
PubChem CID17000753
Molecular FormulaC32H48N2
Molecular Weight460.75 g/mol
Exact Mass460.38
IUPAC Name2-(3-methylphenyl)-1-octadecylbenzimidazole
SMILESCCCCCCCCCCCCCCCCCCn1c(-c2cccc(C)c2)nc2ccccc21
InChIInChI=1S/C32H48N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-34-31-25-19-18-24-30(31)33-32(34)29-23-21-22-28(2)27-29/h18-19,21-25,27H,3-17,20,26H2,1-2H3
InChIKeyPIFZRDMSGIUIQP-UHFFFAOYSA-N
XLogP10.27
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.75
LogP ≤ 510.27
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-[3,5-bis(1-decylbenzimidazol-2-yl)phenyl]-1-decylbenzimidazole
CID 102531556
2-(3-chlorophenyl)-1-octylbenzimidazole
CID 17001958
2-(3-methoxyphenyl)-1-pentylbenzimidazole
CID 17001673
4-[2-(3-methylphenyl)benzimidazol-1-yl]butanoic acid
CID 82149999
1-butyl-2-[3-(trifluoromethyl)phenyl]benzimidazole
CID 134082335
2-pyridin-3-yl-1-undecylbenzimidazole
CID 18878842
2-(4-bromophenyl)-1-decylbenzimidazole
CID 17001133
2-(4-fluorophenyl)-1-hexadecylbenzimidazole
CID 19243176
2-(4-bromophenyl)-1-undecylbenzimidazole
CID 17001134
2-(4-fluorophenyl)-1-hexylbenzimidazole
CID 19243183
4-(1-pentylbenzimidazol-2-yl)aniline
CID 82024726
1-butyl-2-(3-methoxyphenyl)benzimidazole
CID 17001670

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-1-octadecylbenzimidazole?
The IUPAC name of 2-(3-methylphenyl)-1-octadecylbenzimidazole (CID 17000753) is 2-(3-methylphenyl)-1-octadecylbenzimidazole.
What is the SMILES notation for 2-(3-methylphenyl)-1-octadecylbenzimidazole?
The canonical SMILES for 2-(3-methylphenyl)-1-octadecylbenzimidazole is CCCCCCCCCCCCCCCCCCn1c(-c2cccc(C)c2)nc2ccccc21.
What is the InChIKey of 2-(3-methylphenyl)-1-octadecylbenzimidazole?
The InChIKey is PIFZRDMSGIUIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-34-31-25-19-18-24-30(31)33-32(34)29-23-21-22-28(2)27-29/h18-19,21-25,27H,3-17,20,26H2,1-2H3.
What are the key properties of 2-(3-methylphenyl)-1-octadecylbenzimidazole?
2-(3-methylphenyl)-1-octadecylbenzimidazole has a molecular weight of 460.75 g/mol, XLogP of 10.27, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-1-octadecylbenzimidazole is sourced from PubChem (CID 17000753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).