[2-(dimethylamino)-3-(2-hydroxyethyl)benzimidazol-5-yl]-dioxidoazanium

C11H15N4O3- — CID 163763133

IUPAC[2-(dimethylamino)-3-(2-hydroxyethyl)benzimidazol-5-yl]-dioxidoazanium
SMILESCN(C)c1nc2ccc([NH+]([O-])[O-])cc2n1CCO
InChIInChI=1S/C11H15N4O3/c1-13(2)11-12-9-4-3-8(15(17)18)7-10(9)14(11)5-6-16/h3-4,7,15-16H,5-6H2,1-2H3/q-1
InChIKeyLZYDDUQGSHJFCD-UHFFFAOYSA-N
MW251.27 g/mol
LogP-0.39
Rot. Bonds4

About [2-(dimethylamino)-3-(2-hydroxyethyl)benzimidazol-5-yl]-dioxidoazanium

[2-(dimethylamino)-3-(2-hydroxyethyl)benzimidazol-5-yl]-dioxidoazanium (PubChem CID 163763133) has the molecular formula C11H15N4O3- and a molecular weight of 251.27 g/mol. Its IUPAC name is [2-(dimethylamino)-3-(2-hydroxyethyl)benzimidazol-5-yl]-dioxidoazanium.

Molecular Properties

Compound Name[2-(dimethylamino)-3-(2-hydroxyethyl)benzimidazol-5-yl]-dioxidoazanium
PubChem CID163763133
Molecular FormulaC11H15N4O3-
Molecular Weight251.27 g/mol
Exact Mass251.11
IUPAC Name[2-(dimethylamino)-3-(2-hydroxyethyl)benzimidazol-5-yl]-dioxidoazanium
SMILESCN(C)c1nc2ccc([NH+]([O-])[O-])cc2n1CCO
InChIInChI=1S/C11H15N4O3/c1-13(2)11-12-9-4-3-8(15(17)18)7-10(9)14(11)5-6-16/h3-4,7,15-16H,5-6H2,1-2H3/q-1
InChIKeyLZYDDUQGSHJFCD-UHFFFAOYSA-N
XLogP-0.39
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[tert-butyl(methyl)amino]benzimidazol-1-yl]ethanol
CID 115144108
2-(6-bromo-2-methylbenzimidazol-1-yl)ethanol
CID 170642856
2-[6-chloro-2-(4-chlorophenyl)benzimidazol-1-yl]ethanol
CID 10638406
2-(2-methylbenzimidazol-1-yl)ethanol
CID 761926
[6-methyl-1-(2-methylpropyl)benzimidazol-2-yl]methanol
CID 165416489
2-[2-[1-(dimethylamino)-2-methylpropyl]-5-fluorobenzimidazol-1-yl]ethanol
CID 82311768
[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]-methylcarbamic acid
CID 68886779
2-(6-methyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)ethanol
CID 82149388
2-[5,6-dichloro-2-(3-methylphenyl)benzimidazol-1-yl]ethanol
CID 94755758
2-[2-(5-amino-2-methylphenyl)benzimidazol-1-yl]ethanol
CID 63652268
2-[6-chloro-2-(1-phenylpropyl)benzimidazol-1-yl]ethanol
CID 46308191
2-(2-tert-butyl-5,6-dimethylbenzimidazol-1-yl)ethanol
CID 82149314

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-3-(2-hydroxyethyl)benzimidazol-5-yl]-dioxidoazanium?
The IUPAC name of [2-(dimethylamino)-3-(2-hydroxyethyl)benzimidazol-5-yl]-dioxidoazanium (CID 163763133) is [2-(dimethylamino)-3-(2-hydroxyethyl)benzimidazol-5-yl]-dioxidoazanium.
What is the SMILES notation for [2-(dimethylamino)-3-(2-hydroxyethyl)benzimidazol-5-yl]-dioxidoazanium?
The canonical SMILES for [2-(dimethylamino)-3-(2-hydroxyethyl)benzimidazol-5-yl]-dioxidoazanium is CN(C)c1nc2ccc([NH+]([O-])[O-])cc2n1CCO.
What is the InChIKey of [2-(dimethylamino)-3-(2-hydroxyethyl)benzimidazol-5-yl]-dioxidoazanium?
The InChIKey is LZYDDUQGSHJFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N4O3/c1-13(2)11-12-9-4-3-8(15(17)18)7-10(9)14(11)5-6-16/h3-4,7,15-16H,5-6H2,1-2H3/q-1.
What are the key properties of [2-(dimethylamino)-3-(2-hydroxyethyl)benzimidazol-5-yl]-dioxidoazanium?
[2-(dimethylamino)-3-(2-hydroxyethyl)benzimidazol-5-yl]-dioxidoazanium has a molecular weight of 251.27 g/mol, XLogP of -0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-3-(2-hydroxyethyl)benzimidazol-5-yl]-dioxidoazanium is sourced from PubChem (CID 163763133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).