(1,3-dimethylimidazol-1-ium-2-yl)methanol

C6H11N2O+ — CID 89179072

IUPAC(1,3-dimethylimidazol-1-ium-2-yl)methanol
SMILESCn1cc[n+](C)c1CO
InChIInChI=1S/C6H11N2O/c1-7-3-4-8(2)6(7)5-9/h3-4,9H,5H2,1-2H3/q+1
InChIKeyNAVUPQDVQZZNML-UHFFFAOYSA-N
MW127.17 g/mol
LogP-0.66
Rot. Bonds1

About (1,3-dimethylimidazol-1-ium-2-yl)methanol

(1,3-dimethylimidazol-1-ium-2-yl)methanol (PubChem CID 89179072) has the molecular formula C6H11N2O+ and a molecular weight of 127.17 g/mol. Its IUPAC name is (1,3-dimethylimidazol-1-ium-2-yl)methanol.

Molecular Properties

Compound Name(1,3-dimethylimidazol-1-ium-2-yl)methanol
PubChem CID89179072
Molecular FormulaC6H11N2O+
Molecular Weight127.17 g/mol
Exact Mass127.09
IUPAC Name(1,3-dimethylimidazol-1-ium-2-yl)methanol
SMILESCn1cc[n+](C)c1CO
InChIInChI=1S/C6H11N2O/c1-7-3-4-8(2)6(7)5-9/h3-4,9H,5H2,1-2H3/q+1
InChIKeyNAVUPQDVQZZNML-UHFFFAOYSA-N
XLogP-0.66
TPSA29.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.17
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Metronidazole
CID 4173
1,2-Dimethylimidazole
CID 15617
Hydroxymetronidazole
CID 121858
1-methyl-1H-imidazole-2-carboxylic acid
CID 557678
Metronidazole Hydrochloride
CID 68592
Isometronidazole
CID 69715
2-Hydroxymethyl-1-methyl-5-nitroimidazole
CID 557356
1H-Imidazole, 1-ethenyl-2-methyl-
CID 76109
alpha-methyl-1H-imidazole-1-ethanol
CID 109233
[1-Hydroxy-2-(2-methylimidazol-1-yl)-1-phosphonoethyl]phosphonic acid
CID 11000619
4-(1H-imidazol-1-yl)butan-1-ol
CID 12803319
1H-Imidazole-2-methanol
CID 566830

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethylimidazol-1-ium-2-yl)methanol?
The IUPAC name of (1,3-dimethylimidazol-1-ium-2-yl)methanol (CID 89179072) is (1,3-dimethylimidazol-1-ium-2-yl)methanol.
What is the SMILES notation for (1,3-dimethylimidazol-1-ium-2-yl)methanol?
The canonical SMILES for (1,3-dimethylimidazol-1-ium-2-yl)methanol is Cn1cc[n+](C)c1CO.
What is the InChIKey of (1,3-dimethylimidazol-1-ium-2-yl)methanol?
The InChIKey is NAVUPQDVQZZNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N2O/c1-7-3-4-8(2)6(7)5-9/h3-4,9H,5H2,1-2H3/q+1.
What are the key properties of (1,3-dimethylimidazol-1-ium-2-yl)methanol?
(1,3-dimethylimidazol-1-ium-2-yl)methanol has a molecular weight of 127.17 g/mol, XLogP of -0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethylimidazol-1-ium-2-yl)methanol is sourced from PubChem (CID 89179072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).