2-[(E)-heptadec-8-enyl]-4,5,6,7-tetrahydro-1H-benzimidazole

C24H42N2 — CID 44582979

IUPAC2-[(E)-heptadec-8-enyl]-4,5,6,7-tetrahydro-1H-benzimidazole
SMILESCCCCCCCC/C=C/CCCCCCCc1nc2c([nH]1)CCCC2
InChIInChI=1S/C24H42N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24-25-22-19-17-18-20-23(22)26-24/h9-10H,2-8,11-21H2,1H3,(H,25,26)/b10-9+
InChIKeyFBLIVAXTFYWHLZ-MDZDMXLPSA-N
MW358.61 g/mol
LogP7.48
Rot. Bonds15

About 2-[(E)-heptadec-8-enyl]-4,5,6,7-tetrahydro-1H-benzimidazole

2-[(E)-heptadec-8-enyl]-4,5,6,7-tetrahydro-1H-benzimidazole (PubChem CID 44582979) has the molecular formula C24H42N2 and a molecular weight of 358.61 g/mol. Its IUPAC name is 2-[(E)-heptadec-8-enyl]-4,5,6,7-tetrahydro-1H-benzimidazole.

Molecular Properties

Compound Name2-[(E)-heptadec-8-enyl]-4,5,6,7-tetrahydro-1H-benzimidazole
PubChem CID44582979
Molecular FormulaC24H42N2
Molecular Weight358.61 g/mol
Exact Mass358.33
IUPAC Name2-[(E)-heptadec-8-enyl]-4,5,6,7-tetrahydro-1H-benzimidazole
SMILESCCCCCCCC/C=C/CCCCCCCc1nc2c([nH]1)CCCC2
InChIInChI=1S/C24H42N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24-25-22-19-17-18-20-23(22)26-24/h9-10H,2-8,11-21H2,1H3,(H,25,26)/b10-9+
InChIKeyFBLIVAXTFYWHLZ-MDZDMXLPSA-N
XLogP7.48
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.61
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4,5,6,7-tetrahydro-1H-1,3-benzodiazole
CID 13248792
4,5,6,7-tetrahydro-1H-1,3-benzodiazol-2-amine hydrochloride
CID 69238739
2-dec-9-enyl-4,5,6,7-tetrahydro-1H-benzimidazole
CID 44582978
(Z,7R)-17-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)heptadec-9-en-7-ol
CID 44582980
(Z,8R)-1-(4,5,6,7-tetrahydro-1H-benzimidazol-2-yl)heptadec-11-en-8-ol
CID 44582981
2-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-1,3-benzodiazole
CID 71695304
2-(4,5,6,7-tetrahydro-1H-1,3-benzodiazol-2-yl)ethan-1-amine dihydrochloride
CID 13170819
1H-Benzimidazole, 2-butyl-4,5,6,7-tetrahydro-
CID 10511534
2-methyl-4,5-dipropyl-1H-imidazole
CID 20156512
2,4,5-tripropyl-1H-imidazole
CID 24974633
4-ethyl-2-methyl-5-propyl-1H-imidazole
CID 67591389
2,4,5-tributyl-1H-imidazole
CID 90214593

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-heptadec-8-enyl]-4,5,6,7-tetrahydro-1H-benzimidazole?
The IUPAC name of 2-[(E)-heptadec-8-enyl]-4,5,6,7-tetrahydro-1H-benzimidazole (CID 44582979) is 2-[(E)-heptadec-8-enyl]-4,5,6,7-tetrahydro-1H-benzimidazole.
What is the SMILES notation for 2-[(E)-heptadec-8-enyl]-4,5,6,7-tetrahydro-1H-benzimidazole?
The canonical SMILES for 2-[(E)-heptadec-8-enyl]-4,5,6,7-tetrahydro-1H-benzimidazole is CCCCCCCC/C=C/CCCCCCCc1nc2c([nH]1)CCCC2.
What is the InChIKey of 2-[(E)-heptadec-8-enyl]-4,5,6,7-tetrahydro-1H-benzimidazole?
The InChIKey is FBLIVAXTFYWHLZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H42N2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-24-25-22-19-17-18-20-23(22)26-24/h9-10H,2-8,11-21H2,1H3,(H,25,26)/b10-9+.
What are the key properties of 2-[(E)-heptadec-8-enyl]-4,5,6,7-tetrahydro-1H-benzimidazole?
2-[(E)-heptadec-8-enyl]-4,5,6,7-tetrahydro-1H-benzimidazole has a molecular weight of 358.61 g/mol, XLogP of 7.48, 15 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-heptadec-8-enyl]-4,5,6,7-tetrahydro-1H-benzimidazole is sourced from PubChem (CID 44582979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).