4-methyl-3-propyl-1H-imidazol-3-ium-2,5-diol chloride

C7H13ClN2O2 — CID 134612656

IUPAC4-methyl-3-propyl-1H-imidazol-3-ium-2,5-diol chloride
SMILESCCC[n+]1c(O)[nH]c(O)c1C.[Cl-]
InChIInChI=1S/C7H12N2O2.ClH/c1-3-4-9-5(2)6(10)8-7(9)11;/h3-4H2,1-2H3,(H2,8,10,11);1H
InChIKeyPKQSCNCGNHZMDP-UHFFFAOYSA-N
MW192.65 g/mol
LogP-2.56
Rot. Bonds2

About 4-methyl-3-propyl-1H-imidazol-3-ium-2,5-diol chloride

4-methyl-3-propyl-1H-imidazol-3-ium-2,5-diol chloride (PubChem CID 134612656) has the molecular formula C7H13ClN2O2 and a molecular weight of 192.65 g/mol. Its IUPAC name is 4-methyl-3-propyl-1H-imidazol-3-ium-2,5-diol chloride.

Molecular Properties

Compound Name4-methyl-3-propyl-1H-imidazol-3-ium-2,5-diol chloride
PubChem CID134612656
Molecular FormulaC7H13ClN2O2
Molecular Weight192.65 g/mol
Exact Mass192.07
IUPAC Name4-methyl-3-propyl-1H-imidazol-3-ium-2,5-diol chloride
SMILESCCC[n+]1c(O)[nH]c(O)c1C.[Cl-]
InChIInChI=1S/C7H12N2O2.ClH/c1-3-4-9-5(2)6(10)8-7(9)11;/h3-4H2,1-2H3,(H2,8,10,11);1H
InChIKeyPKQSCNCGNHZMDP-UHFFFAOYSA-N
XLogP-2.56
TPSA60.13 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.65
LogP ≤ 5-2.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1H-imidazol-5-ol
CID 54352844
5-(Aminomethylidene)imidazol-4-one
CID 135768762
2,5-dimethyl-1H-imidazol-4-ol
CID 54265485
1,2,5-Trimethylimidazol-4-ol
CID 12306263
2-[(4-hydroxy-5-methyl-1H-imidazol-2-yl)-methylamino]acetic acid
CID 15897872
2-(2-aminoethyl)-5-methyl-1H-imidazol-4-ol
CID 53800192
2-[2-hydroperoxyethyl(methyl)amino]-5-methyl-1H-imidazol-4-ol
CID 53946006
2-ethyl-5-methyl-1H-imidazol-4-ol
CID 57136495
2-tert-butyl-5-methyl-1H-imidazol-4-ol
CID 91552424
2-(1-aminoethyl)-5-methyl-1H-imidazol-4-ol
CID 117891179
5-methyl-2-propan-2-yl-1H-imidazol-4-ol
CID 123230204
2-Amino-1,5-dimethylimidazol-4-ol
CID 123776439

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-propyl-1H-imidazol-3-ium-2,5-diol chloride?
The IUPAC name of 4-methyl-3-propyl-1H-imidazol-3-ium-2,5-diol chloride (CID 134612656) is 4-methyl-3-propyl-1H-imidazol-3-ium-2,5-diol chloride.
What is the SMILES notation for 4-methyl-3-propyl-1H-imidazol-3-ium-2,5-diol chloride?
The canonical SMILES for 4-methyl-3-propyl-1H-imidazol-3-ium-2,5-diol chloride is CCC[n+]1c(O)[nH]c(O)c1C.[Cl-].
What is the InChIKey of 4-methyl-3-propyl-1H-imidazol-3-ium-2,5-diol chloride?
The InChIKey is PKQSCNCGNHZMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O2.ClH/c1-3-4-9-5(2)6(10)8-7(9)11;/h3-4H2,1-2H3,(H2,8,10,11);1H.
What are the key properties of 4-methyl-3-propyl-1H-imidazol-3-ium-2,5-diol chloride?
4-methyl-3-propyl-1H-imidazol-3-ium-2,5-diol chloride has a molecular weight of 192.65 g/mol, XLogP of -2.56, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-propyl-1H-imidazol-3-ium-2,5-diol chloride is sourced from PubChem (CID 134612656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).