1-(2-heptadecylicosyl)benzimidazole

C44H80N2 — CID 59202249

IUPAC1-(2-heptadecylicosyl)benzimidazole
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)Cn1cnc2ccccc21
InChIInChI=1S/C44H80N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-42(40-46-41-45-43-38-34-35-39-44(43)46)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-39,41-42H,3-33,36-37,40H2,1-2H3
InChIKeyCOTURZYBUCAVMS-UHFFFAOYSA-N
MW637.14 g/mol
LogP15.57
Rot. Bonds35

About 1-(2-heptadecylicosyl)benzimidazole

1-(2-heptadecylicosyl)benzimidazole (PubChem CID 59202249) has the molecular formula C44H80N2 and a molecular weight of 637.14 g/mol. Its IUPAC name is 1-(2-heptadecylicosyl)benzimidazole.

Molecular Properties

Compound Name1-(2-heptadecylicosyl)benzimidazole
PubChem CID59202249
Molecular FormulaC44H80N2
Molecular Weight637.14 g/mol
Exact Mass636.63
IUPAC Name1-(2-heptadecylicosyl)benzimidazole
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)Cn1cnc2ccccc21
InChIInChI=1S/C44H80N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-42(40-46-41-45-43-38-34-35-39-44(43)46)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-39,41-42H,3-33,36-37,40H2,1-2H3
InChIKeyCOTURZYBUCAVMS-UHFFFAOYSA-N
XLogP15.57
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.14
LogP ≤ 515.57
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

1-(benzimidazol-1-yl)decan-2-ol
CID 105085738
1-(benzimidazol-1-yl)hexan-2-amine
CID 105125140
[1-(benzimidazol-1-yl)-4-ethyloctan-2-yl]hydrazine
CID 105288251
bis(1-butylbenzimidazole);ethane
CID 142164287
N-[2-(benzimidazol-1-yl)ethyl]hexan-1-amine
CID 62563672
1-(benzimidazol-1-yl)butan-2-ol
CID 53276318
1-octan-3-ylbenzimidazole
CID 57027329
1-(benzimidazol-1-yl)propan-2-ol
CID 22504258
1-(benzimidazol-1-yl)-4-ethylhexan-2-amine
CID 105176644
9-(2-decyltetradecyl)carbazole
CID 86094421
1-(butylsulfanylmethyl)benzimidazole
CID 4304990
1-(benzimidazol-1-yl)non-8-en-2-amine
CID 107011933

Frequently Asked Questions

What is the IUPAC name of 1-(2-heptadecylicosyl)benzimidazole?
The IUPAC name of 1-(2-heptadecylicosyl)benzimidazole (CID 59202249) is 1-(2-heptadecylicosyl)benzimidazole.
What is the SMILES notation for 1-(2-heptadecylicosyl)benzimidazole?
The canonical SMILES for 1-(2-heptadecylicosyl)benzimidazole is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCC)Cn1cnc2ccccc21.
What is the InChIKey of 1-(2-heptadecylicosyl)benzimidazole?
The InChIKey is COTURZYBUCAVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H80N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-42(40-46-41-45-43-38-34-35-39-44(43)46)36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,38-39,41-42H,3-33,36-37,40H2,1-2H3.
What are the key properties of 1-(2-heptadecylicosyl)benzimidazole?
1-(2-heptadecylicosyl)benzimidazole has a molecular weight of 637.14 g/mol, XLogP of 15.57, 35 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-heptadecylicosyl)benzimidazole is sourced from PubChem (CID 59202249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).