(1-methyl-4,5-dihydroimidazol-1-ium-1-yl)methanol

C5H11N2O+ — CID 154500867

IUPAC(1-methyl-4,5-dihydroimidazol-1-ium-1-yl)methanol
SMILESC[N+]1(CO)C=NCC1
InChIInChI=1S/C5H11N2O/c1-7(5-8)3-2-6-4-7/h4,8H,2-3,5H2,1H3/q+1
InChIKeyOKJABISAPPSSBX-UHFFFAOYSA-N
MW115.16 g/mol
LogP-0.58
Rot. Bonds1

About (1-methyl-4,5-dihydroimidazol-1-ium-1-yl)methanol

(1-methyl-4,5-dihydroimidazol-1-ium-1-yl)methanol (PubChem CID 154500867) has the molecular formula C5H11N2O+ and a molecular weight of 115.16 g/mol. Its IUPAC name is (1-methyl-4,5-dihydroimidazol-1-ium-1-yl)methanol.

Molecular Properties

Compound Name(1-methyl-4,5-dihydroimidazol-1-ium-1-yl)methanol
PubChem CID154500867
Molecular FormulaC5H11N2O+
Molecular Weight115.16 g/mol
Exact Mass115.09
IUPAC Name(1-methyl-4,5-dihydroimidazol-1-ium-1-yl)methanol
SMILESC[N+]1(CO)C=NCC1
InChIInChI=1S/C5H11N2O/c1-7(5-8)3-2-6-4-7/h4,8H,2-3,5H2,1H3/q+1
InChIKeyOKJABISAPPSSBX-UHFFFAOYSA-N
XLogP-0.58
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.16
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-4,5-dihydroimidazol-1-ium-1-yl)methanol?
The IUPAC name of (1-methyl-4,5-dihydroimidazol-1-ium-1-yl)methanol (CID 154500867) is (1-methyl-4,5-dihydroimidazol-1-ium-1-yl)methanol.
What is the SMILES notation for (1-methyl-4,5-dihydroimidazol-1-ium-1-yl)methanol?
The canonical SMILES for (1-methyl-4,5-dihydroimidazol-1-ium-1-yl)methanol is C[N+]1(CO)C=NCC1.
What is the InChIKey of (1-methyl-4,5-dihydroimidazol-1-ium-1-yl)methanol?
The InChIKey is OKJABISAPPSSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N2O/c1-7(5-8)3-2-6-4-7/h4,8H,2-3,5H2,1H3/q+1.
What are the key properties of (1-methyl-4,5-dihydroimidazol-1-ium-1-yl)methanol?
(1-methyl-4,5-dihydroimidazol-1-ium-1-yl)methanol has a molecular weight of 115.16 g/mol, XLogP of -0.58, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-4,5-dihydroimidazol-1-ium-1-yl)methanol is sourced from PubChem (CID 154500867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).