5,6-dioctoxy-1H-benzimidazole

C23H38N2O2 — CID 141137640

IUPAC5,6-dioctoxy-1H-benzimidazole
SMILESCCCCCCCCOc1cc2nc[nH]c2cc1OCCCCCCCC
InChIInChI=1S/C23H38N2O2/c1-3-5-7-9-11-13-15-26-22-17-20-21(25-19-24-20)18-23(22)27-16-14-12-10-8-6-4-2/h17-19H,3-16H2,1-2H3,(H,24,25)
InChIKeyMEIRVPVJGCXSFM-UHFFFAOYSA-N
MW374.57 g/mol
LogP7.04
Rot. Bonds16

About 5,6-dioctoxy-1H-benzimidazole

5,6-dioctoxy-1H-benzimidazole (PubChem CID 141137640) has the molecular formula C23H38N2O2 and a molecular weight of 374.57 g/mol. Its IUPAC name is 5,6-dioctoxy-1H-benzimidazole.

Molecular Properties

Compound Name5,6-dioctoxy-1H-benzimidazole
PubChem CID141137640
Molecular FormulaC23H38N2O2
Molecular Weight374.57 g/mol
Exact Mass374.29
IUPAC Name5,6-dioctoxy-1H-benzimidazole
SMILESCCCCCCCCOc1cc2nc[nH]c2cc1OCCCCCCCC
InChIInChI=1S/C23H38N2O2/c1-3-5-7-9-11-13-15-26-22-17-20-21(25-19-24-20)18-23(22)27-16-14-12-10-8-6-4-2/h17-19H,3-16H2,1-2H3,(H,24,25)
InChIKeyMEIRVPVJGCXSFM-UHFFFAOYSA-N
XLogP7.04
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 57.04
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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Related Compounds

1,2,4,5-tetrakis-decoxybenzene
CID 10556791
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
11-decoxy-2,3,6,7,12-pentahexoxyphenanthro[9,10-b]quinoxaline
CID 101484638
octyl 3H-benzimidazole-5-carboxylate
CID 149159122
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965
6,7,20,21,34,35-hexaheptoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,4,6,8,11,15,18,20,22,25,29,32,34,36,39,43,45,47-octadecaene-13,14,27,28,41,42-hexone
CID 11700990
6-pentyl-1H-benzimidazole
CID 58767911
1,2-dibromo-4,5-didecoxybenzene
CID 71339465
2,11,16,25,30,39-hexadeuterio-6,7,20,21,34,35-hexahexoxy-3,10,17,24,31,38-hexazaheptacyclo[38.2.2.212,15.226,29.04,9.018,23.032,37]octatetraconta-1,4,6,8,11,15,18,20,22,25,29,32,34,36,39,43,45,47-octadecaene-13,14,27,28,41,42-hexone
CID 11217148
5,6-dioctoxy-2,3-dihydro-1H-isoindole-1,3-diamine
CID 21263548

Frequently Asked Questions

What is the IUPAC name of 5,6-dioctoxy-1H-benzimidazole?
The IUPAC name of 5,6-dioctoxy-1H-benzimidazole (CID 141137640) is 5,6-dioctoxy-1H-benzimidazole.
What is the SMILES notation for 5,6-dioctoxy-1H-benzimidazole?
The canonical SMILES for 5,6-dioctoxy-1H-benzimidazole is CCCCCCCCOc1cc2nc[nH]c2cc1OCCCCCCCC.
What is the InChIKey of 5,6-dioctoxy-1H-benzimidazole?
The InChIKey is MEIRVPVJGCXSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O2/c1-3-5-7-9-11-13-15-26-22-17-20-21(25-19-24-20)18-23(22)27-16-14-12-10-8-6-4-2/h17-19H,3-16H2,1-2H3,(H,24,25).
What are the key properties of 5,6-dioctoxy-1H-benzimidazole?
5,6-dioctoxy-1H-benzimidazole has a molecular weight of 374.57 g/mol, XLogP of 7.04, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dioctoxy-1H-benzimidazole is sourced from PubChem (CID 141137640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).