6-ethoxy-2-heptadecyl-1H-benzimidazole

C26H44N2O — CID 71336716

IUPAC6-ethoxy-2-heptadecyl-1H-benzimidazole
SMILESCCCCCCCCCCCCCCCCCc1nc2ccc(OCC)cc2[nH]1
InChIInChI=1S/C26H44N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-27-24-21-20-23(29-4-2)22-25(24)28-26/h20-22H,3-19H2,1-2H3,(H,27,28)
InChIKeyNVESVJKFYRTIDU-UHFFFAOYSA-N
MW400.65 g/mol
LogP8.38
Rot. Bonds18

About 6-ethoxy-2-heptadecyl-1H-benzimidazole

6-ethoxy-2-heptadecyl-1H-benzimidazole (PubChem CID 71336716) has the molecular formula C26H44N2O and a molecular weight of 400.65 g/mol. Its IUPAC name is 6-ethoxy-2-heptadecyl-1H-benzimidazole.

Molecular Properties

Compound Name6-ethoxy-2-heptadecyl-1H-benzimidazole
PubChem CID71336716
Molecular FormulaC26H44N2O
Molecular Weight400.65 g/mol
Exact Mass400.35
IUPAC Name6-ethoxy-2-heptadecyl-1H-benzimidazole
SMILESCCCCCCCCCCCCCCCCCc1nc2ccc(OCC)cc2[nH]1
InChIInChI=1S/C26H44N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-27-24-21-20-23(29-4-2)22-25(24)28-26/h20-22H,3-19H2,1-2H3,(H,27,28)
InChIKeyNVESVJKFYRTIDU-UHFFFAOYSA-N
XLogP8.38
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.65
LogP ≤ 58.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-hexyl-6-methoxy-1H-benzimidazole
CID 114753150
N-[2-(6-ethoxy-1H-benzimidazol-2-yl)ethyl]-2-methylpropan-2-amine
CID 82336836
6-fluoro-2-undecyl-1H-benzimidazole
CID 65428080
2-(6-ethoxy-1H-benzimidazol-2-yl)acetic acid
CID 82331853
2-butyl-6-(2-butyl-3H-benzimidazol-5-yl)-1H-benzimidazole
CID 101449351
N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]hexan-1-amine
CID 82336889
2-heptyl-3H-benzimidazole-5-carbonitrile
CID 79004327
1-(6-ethoxy-1H-benzimidazol-2-yl)pentan-1-amine
CID 82331868
2-docosyl-1H-benzimidazole
CID 141189761
5-[(2-propyl-3H-benzimidazol-5-yl)oxy]pentanoic acid
CID 84816306
2-butyl-3H-benzimidazol-5-amine
CID 23301932
2-pentadecyl-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 158269764

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-heptadecyl-1H-benzimidazole?
The IUPAC name of 6-ethoxy-2-heptadecyl-1H-benzimidazole (CID 71336716) is 6-ethoxy-2-heptadecyl-1H-benzimidazole.
What is the SMILES notation for 6-ethoxy-2-heptadecyl-1H-benzimidazole?
The canonical SMILES for 6-ethoxy-2-heptadecyl-1H-benzimidazole is CCCCCCCCCCCCCCCCCc1nc2ccc(OCC)cc2[nH]1.
What is the InChIKey of 6-ethoxy-2-heptadecyl-1H-benzimidazole?
The InChIKey is NVESVJKFYRTIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N2O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-27-24-21-20-23(29-4-2)22-25(24)28-26/h20-22H,3-19H2,1-2H3,(H,27,28).
What are the key properties of 6-ethoxy-2-heptadecyl-1H-benzimidazole?
6-ethoxy-2-heptadecyl-1H-benzimidazole has a molecular weight of 400.65 g/mol, XLogP of 8.38, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-heptadecyl-1H-benzimidazole is sourced from PubChem (CID 71336716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).