4-[2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethyl]morpholin-4-ium dichloride

C15H22Cl2N4O — CID 44656530

IUPAC4-[2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethyl]morpholin-4-ium dichloride
SMILES[Cl-].[Cl-].c1ccc2c(c1)n(CC[NH+]1CCOCC1)c1[n+]2CCN1
InChIInChI=1S/C15H20N4O.2ClH/c1-2-4-14-13(3-1)18-6-5-16-15(18)19(14)8-7-17-9-11-20-12-10-17;;/h1-4H,5-12H2;2*1H
InChIKeyAGAGWGWWCUPTJG-UHFFFAOYSA-N
MW345.27 g/mol
LogP-6.72
Rot. Bonds3

About 4-[2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethyl]morpholin-4-ium dichloride

4-[2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethyl]morpholin-4-ium dichloride (PubChem CID 44656530) has the molecular formula C15H22Cl2N4O and a molecular weight of 345.27 g/mol. Its IUPAC name is 4-[2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethyl]morpholin-4-ium dichloride.

Molecular Properties

Compound Name4-[2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethyl]morpholin-4-ium dichloride
PubChem CID44656530
Molecular FormulaC15H22Cl2N4O
Molecular Weight345.27 g/mol
Exact Mass344.12
IUPAC Name4-[2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethyl]morpholin-4-ium dichloride
SMILES[Cl-].[Cl-].c1ccc2c(c1)n(CC[NH+]1CCOCC1)c1[n+]2CCN1
InChIInChI=1S/C15H20N4O.2ClH/c1-2-4-14-13(3-1)18-6-5-16-15(18)19(14)8-7-17-9-11-20-12-10-17;;/h1-4H,5-12H2;2*1H
InChIKeyAGAGWGWWCUPTJG-UHFFFAOYSA-N
XLogP-6.72
TPSA34.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 5-6.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethyl]morpholin-4-ium dichloride?
The IUPAC name of 4-[2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethyl]morpholin-4-ium dichloride (CID 44656530) is 4-[2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethyl]morpholin-4-ium dichloride.
What is the SMILES notation for 4-[2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethyl]morpholin-4-ium dichloride?
The canonical SMILES for 4-[2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethyl]morpholin-4-ium dichloride is [Cl-].[Cl-].c1ccc2c(c1)n(CC[NH+]1CCOCC1)c1[n+]2CCN1.
What is the InChIKey of 4-[2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethyl]morpholin-4-ium dichloride?
The InChIKey is AGAGWGWWCUPTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O.2ClH/c1-2-4-14-13(3-1)18-6-5-16-15(18)19(14)8-7-17-9-11-20-12-10-17;;/h1-4H,5-12H2;2*1H.
What are the key properties of 4-[2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethyl]morpholin-4-ium dichloride?
4-[2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethyl]morpholin-4-ium dichloride has a molecular weight of 345.27 g/mol, XLogP of -6.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,3-dihydro-1H-imidazo[1,2-a]benzimidazol-9-ium-4-yl)ethyl]morpholin-4-ium dichloride is sourced from PubChem (CID 44656530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).