6-(1H-benzimidazol-2-yl)-N,N-dioctylpyridine-2-carboxamide

C29H42N4O — CID 102164752

IUPAC6-(1H-benzimidazol-2-yl)-N,N-dioctylpyridine-2-carboxamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)c1cccc(-c2nc3ccccc3[nH]2)n1
InChIInChI=1S/C29H42N4O/c1-3-5-7-9-11-15-22-33(23-16-12-10-8-6-4-2)29(34)27-21-17-20-26(30-27)28-31-24-18-13-14-19-25(24)32-28/h13-14,17-21H,3-12,15-16,22-23H2,1-2H3,(H,31,32)
InChIKeyACHQVUNOWCXRTC-UHFFFAOYSA-N
MW462.68 g/mol
LogP7.79
Rot. Bonds16

About 6-(1H-benzimidazol-2-yl)-N,N-dioctylpyridine-2-carboxamide

6-(1H-benzimidazol-2-yl)-N,N-dioctylpyridine-2-carboxamide (PubChem CID 102164752) has the molecular formula C29H42N4O and a molecular weight of 462.68 g/mol. Its IUPAC name is 6-(1H-benzimidazol-2-yl)-N,N-dioctylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-(1H-benzimidazol-2-yl)-N,N-dioctylpyridine-2-carboxamide
PubChem CID102164752
Molecular FormulaC29H42N4O
Molecular Weight462.68 g/mol
Exact Mass462.34
IUPAC Name6-(1H-benzimidazol-2-yl)-N,N-dioctylpyridine-2-carboxamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)c1cccc(-c2nc3ccccc3[nH]2)n1
InChIInChI=1S/C29H42N4O/c1-3-5-7-9-11-15-22-33(23-16-12-10-8-6-4-2)29(34)27-21-17-20-26(30-27)28-31-24-18-13-14-19-25(24)32-28/h13-14,17-21H,3-12,15-16,22-23H2,1-2H3,(H,31,32)
InChIKeyACHQVUNOWCXRTC-UHFFFAOYSA-N
XLogP7.79
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(1H-benzimidazol-2-yl)-N,N-dioctylpyridine-2-carboxamide?
The IUPAC name of 6-(1H-benzimidazol-2-yl)-N,N-dioctylpyridine-2-carboxamide (CID 102164752) is 6-(1H-benzimidazol-2-yl)-N,N-dioctylpyridine-2-carboxamide.
What is the SMILES notation for 6-(1H-benzimidazol-2-yl)-N,N-dioctylpyridine-2-carboxamide?
The canonical SMILES for 6-(1H-benzimidazol-2-yl)-N,N-dioctylpyridine-2-carboxamide is CCCCCCCCN(CCCCCCCC)C(=O)c1cccc(-c2nc3ccccc3[nH]2)n1.
What is the InChIKey of 6-(1H-benzimidazol-2-yl)-N,N-dioctylpyridine-2-carboxamide?
The InChIKey is ACHQVUNOWCXRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N4O/c1-3-5-7-9-11-15-22-33(23-16-12-10-8-6-4-2)29(34)27-21-17-20-26(30-27)28-31-24-18-13-14-19-25(24)32-28/h13-14,17-21H,3-12,15-16,22-23H2,1-2H3,(H,31,32).
What are the key properties of 6-(1H-benzimidazol-2-yl)-N,N-dioctylpyridine-2-carboxamide?
6-(1H-benzimidazol-2-yl)-N,N-dioctylpyridine-2-carboxamide has a molecular weight of 462.68 g/mol, XLogP of 7.79, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1H-benzimidazol-2-yl)-N,N-dioctylpyridine-2-carboxamide is sourced from PubChem (CID 102164752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).