1-[5-[2-(2,3-dimethylimidazol-4-yl)imidazol-1-yl]-1-methylbenzimidazol-2-yl]ethanol;formic acid

C19H22N6O3 — CID 154921856

IUPAC1-[5-[2-(2,3-dimethylimidazol-4-yl)imidazol-1-yl]-1-methylbenzimidazol-2-yl]ethanol;formic acid
SMILESCc1ncc(-c2nccn2-c2ccc3c(c2)nc(C(C)O)n3C)n1C.O=CO
InChIInChI=1S/C18H20N6O.CH2O2/c1-11(25)17-21-14-9-13(5-6-15(14)23(17)4)24-8-7-19-18(24)16-10-20-12(2)22(16)3;2-1-3/h5-11,25H,1-4H3;1H,(H,2,3)
InChIKeyDIJTVZQGOZWNDO-UHFFFAOYSA-N
MW382.42 g/mol
LogP2.22
Rot. Bonds3

About 1-[5-[2-(2,3-dimethylimidazol-4-yl)imidazol-1-yl]-1-methylbenzimidazol-2-yl]ethanol;formic acid

1-[5-[2-(2,3-dimethylimidazol-4-yl)imidazol-1-yl]-1-methylbenzimidazol-2-yl]ethanol;formic acid (PubChem CID 154921856) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is 1-[5-[2-(2,3-dimethylimidazol-4-yl)imidazol-1-yl]-1-methylbenzimidazol-2-yl]ethanol;formic acid.

Molecular Properties

Compound Name1-[5-[2-(2,3-dimethylimidazol-4-yl)imidazol-1-yl]-1-methylbenzimidazol-2-yl]ethanol;formic acid
PubChem CID154921856
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Name1-[5-[2-(2,3-dimethylimidazol-4-yl)imidazol-1-yl]-1-methylbenzimidazol-2-yl]ethanol;formic acid
SMILESCc1ncc(-c2nccn2-c2ccc3c(c2)nc(C(C)O)n3C)n1C.O=CO
InChIInChI=1S/C18H20N6O.CH2O2/c1-11(25)17-21-14-9-13(5-6-15(14)23(17)4)24-8-7-19-18(24)16-10-20-12(2)22(16)3;2-1-3/h5-11,25H,1-4H3;1H,(H,2,3)
InChIKeyDIJTVZQGOZWNDO-UHFFFAOYSA-N
XLogP2.22
TPSA110.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(2,3-dimethylimidazol-4-yl)imidazol-1-yl]-1-methylbenzimidazol-2-yl]ethanol;formic acid?
The IUPAC name of 1-[5-[2-(2,3-dimethylimidazol-4-yl)imidazol-1-yl]-1-methylbenzimidazol-2-yl]ethanol;formic acid (CID 154921856) is 1-[5-[2-(2,3-dimethylimidazol-4-yl)imidazol-1-yl]-1-methylbenzimidazol-2-yl]ethanol;formic acid.
What is the SMILES notation for 1-[5-[2-(2,3-dimethylimidazol-4-yl)imidazol-1-yl]-1-methylbenzimidazol-2-yl]ethanol;formic acid?
The canonical SMILES for 1-[5-[2-(2,3-dimethylimidazol-4-yl)imidazol-1-yl]-1-methylbenzimidazol-2-yl]ethanol;formic acid is Cc1ncc(-c2nccn2-c2ccc3c(c2)nc(C(C)O)n3C)n1C.O=CO.
What is the InChIKey of 1-[5-[2-(2,3-dimethylimidazol-4-yl)imidazol-1-yl]-1-methylbenzimidazol-2-yl]ethanol;formic acid?
The InChIKey is DIJTVZQGOZWNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O.CH2O2/c1-11(25)17-21-14-9-13(5-6-15(14)23(17)4)24-8-7-19-18(24)16-10-20-12(2)22(16)3;2-1-3/h5-11,25H,1-4H3;1H,(H,2,3).
What are the key properties of 1-[5-[2-(2,3-dimethylimidazol-4-yl)imidazol-1-yl]-1-methylbenzimidazol-2-yl]ethanol;formic acid?
1-[5-[2-(2,3-dimethylimidazol-4-yl)imidazol-1-yl]-1-methylbenzimidazol-2-yl]ethanol;formic acid has a molecular weight of 382.42 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(2,3-dimethylimidazol-4-yl)imidazol-1-yl]-1-methylbenzimidazol-2-yl]ethanol;formic acid is sourced from PubChem (CID 154921856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).