6-(1-octylbenzimidazol-2-yl)pyridine-2-carbaldehyde

C21H25N3O — CID 102300717

IUPAC6-(1-octylbenzimidazol-2-yl)pyridine-2-carbaldehyde
SMILESCCCCCCCCn1c(-c2cccc(C=O)n2)nc2ccccc21
InChIInChI=1S/C21H25N3O/c1-2-3-4-5-6-9-15-24-20-14-8-7-12-18(20)23-21(24)19-13-10-11-17(16-25)22-19/h7-8,10-14,16H,2-6,9,15H2,1H3
InChIKeyMKSHBWQKPBHVEX-UHFFFAOYSA-N
MW335.45 g/mol
LogP5.27
Rot. Bonds9

About 6-(1-octylbenzimidazol-2-yl)pyridine-2-carbaldehyde

6-(1-octylbenzimidazol-2-yl)pyridine-2-carbaldehyde (PubChem CID 102300717) has the molecular formula C21H25N3O and a molecular weight of 335.45 g/mol. Its IUPAC name is 6-(1-octylbenzimidazol-2-yl)pyridine-2-carbaldehyde.

Molecular Properties

Compound Name6-(1-octylbenzimidazol-2-yl)pyridine-2-carbaldehyde
PubChem CID102300717
Molecular FormulaC21H25N3O
Molecular Weight335.45 g/mol
Exact Mass335.20
IUPAC Name6-(1-octylbenzimidazol-2-yl)pyridine-2-carbaldehyde
SMILESCCCCCCCCn1c(-c2cccc(C=O)n2)nc2ccccc21
InChIInChI=1S/C21H25N3O/c1-2-3-4-5-6-9-15-24-20-14-8-7-12-18(20)23-21(24)19-13-10-11-17(16-25)22-19/h7-8,10-14,16H,2-6,9,15H2,1H3
InChIKeyMKSHBWQKPBHVEX-UHFFFAOYSA-N
XLogP5.27
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.45
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-hexyl-2-[6-(1-hexylbenzimidazol-2-yl)-2-pyridinyl]benzimidazole;iron(2+);dichloride
CID 70011887
6-(1-butyl-6-methoxybenzimidazol-2-yl)pyridine-2-carbaldehyde
CID 102300716
2-[3,5-bis(1-decylbenzimidazol-2-yl)phenyl]-1-decylbenzimidazole
CID 102531556
1-butyl-2-(1-butylbenzimidazol-2-yl)benzimidazole
CID 4014777
12-[2-[6-[1-(12-sulfanyldodecyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]dodecane-1-thiol
CID 101010231
cobalt(3+);1-(2-hexoxyethyl)-2-[6-[1-(2-hexoxyethyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazole;trichloride
CID 70013930
2-(3-methylphenyl)-1-octadecylbenzimidazole
CID 17000753
1-dodecyl-2-(2-methylphenyl)benzimidazole
CID 17000610
1-butyl-2-[5-(1-butylbenzimidazol-2-yl)pyrazin-2-yl]benzimidazole
CID 102420307
8-[2-[6-[1-(8-phosphonooctyl)benzimidazol-2-yl]-2-pyridinyl]benzimidazol-1-yl]octylphosphonic acid
CID 101068089
1-hexadecyl-3-methylquinoxalin-2-one
CID 57358117
2-(4-fluorophenyl)-1-hexadecylbenzimidazole
CID 19243176

Frequently Asked Questions

What is the IUPAC name of 6-(1-octylbenzimidazol-2-yl)pyridine-2-carbaldehyde?
The IUPAC name of 6-(1-octylbenzimidazol-2-yl)pyridine-2-carbaldehyde (CID 102300717) is 6-(1-octylbenzimidazol-2-yl)pyridine-2-carbaldehyde.
What is the SMILES notation for 6-(1-octylbenzimidazol-2-yl)pyridine-2-carbaldehyde?
The canonical SMILES for 6-(1-octylbenzimidazol-2-yl)pyridine-2-carbaldehyde is CCCCCCCCn1c(-c2cccc(C=O)n2)nc2ccccc21.
What is the InChIKey of 6-(1-octylbenzimidazol-2-yl)pyridine-2-carbaldehyde?
The InChIKey is MKSHBWQKPBHVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O/c1-2-3-4-5-6-9-15-24-20-14-8-7-12-18(20)23-21(24)19-13-10-11-17(16-25)22-19/h7-8,10-14,16H,2-6,9,15H2,1H3.
What are the key properties of 6-(1-octylbenzimidazol-2-yl)pyridine-2-carbaldehyde?
6-(1-octylbenzimidazol-2-yl)pyridine-2-carbaldehyde has a molecular weight of 335.45 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-octylbenzimidazol-2-yl)pyridine-2-carbaldehyde is sourced from PubChem (CID 102300717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).