(1,3-dimethylimidazol-1-ium-2-yl)methyl N,N-dimethylcarbamate;4-methylbenzenesulfonate

C16H23N3O5S — CID 15945791

IUPAC(1,3-dimethylimidazol-1-ium-2-yl)methyl N,N-dimethylcarbamate;4-methylbenzenesulfonate
SMILESCN(C)C(=O)OCc1n(C)cc[n+]1C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C9H16N3O2.C7H8O3S/c1-10(2)9(13)14-7-8-11(3)5-6-12(8)4;1-6-2-4-7(5-3-6)11(8,9)10/h5-6H,7H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyQGQHWINXQWXKJB-UHFFFAOYSA-M
MW369.44 g/mol
LogP0.95
Rot. Bonds3

About (1,3-dimethylimidazol-1-ium-2-yl)methyl N,N-dimethylcarbamate;4-methylbenzenesulfonate

(1,3-dimethylimidazol-1-ium-2-yl)methyl N,N-dimethylcarbamate;4-methylbenzenesulfonate (PubChem CID 15945791) has the molecular formula C16H23N3O5S and a molecular weight of 369.44 g/mol. Its IUPAC name is (1,3-dimethylimidazol-1-ium-2-yl)methyl N,N-dimethylcarbamate;4-methylbenzenesulfonate.

Molecular Properties

Compound Name(1,3-dimethylimidazol-1-ium-2-yl)methyl N,N-dimethylcarbamate;4-methylbenzenesulfonate
PubChem CID15945791
Molecular FormulaC16H23N3O5S
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC Name(1,3-dimethylimidazol-1-ium-2-yl)methyl N,N-dimethylcarbamate;4-methylbenzenesulfonate
SMILESCN(C)C(=O)OCc1n(C)cc[n+]1C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C9H16N3O2.C7H8O3S/c1-10(2)9(13)14-7-8-11(3)5-6-12(8)4;1-6-2-4-7(5-3-6)11(8,9)10/h5-6H,7H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyQGQHWINXQWXKJB-UHFFFAOYSA-M
XLogP0.95
TPSA95.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (1,3-dimethylimidazol-1-ium-2-yl)methyl N,N-dimethylcarbamate;4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethylimidazol-1-ium-2-yl)methyl N,N-dimethylcarbamate;4-methylbenzenesulfonate?
The IUPAC name of (1,3-dimethylimidazol-1-ium-2-yl)methyl N,N-dimethylcarbamate;4-methylbenzenesulfonate (CID 15945791) is (1,3-dimethylimidazol-1-ium-2-yl)methyl N,N-dimethylcarbamate;4-methylbenzenesulfonate.
What is the SMILES notation for (1,3-dimethylimidazol-1-ium-2-yl)methyl N,N-dimethylcarbamate;4-methylbenzenesulfonate?
The canonical SMILES for (1,3-dimethylimidazol-1-ium-2-yl)methyl N,N-dimethylcarbamate;4-methylbenzenesulfonate is CN(C)C(=O)OCc1n(C)cc[n+]1C.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of (1,3-dimethylimidazol-1-ium-2-yl)methyl N,N-dimethylcarbamate;4-methylbenzenesulfonate?
The InChIKey is QGQHWINXQWXKJB-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H16N3O2.C7H8O3S/c1-10(2)9(13)14-7-8-11(3)5-6-12(8)4;1-6-2-4-7(5-3-6)11(8,9)10/h5-6H,7H2,1-4H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of (1,3-dimethylimidazol-1-ium-2-yl)methyl N,N-dimethylcarbamate;4-methylbenzenesulfonate?
(1,3-dimethylimidazol-1-ium-2-yl)methyl N,N-dimethylcarbamate;4-methylbenzenesulfonate has a molecular weight of 369.44 g/mol, XLogP of 0.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethylimidazol-1-ium-2-yl)methyl N,N-dimethylcarbamate;4-methylbenzenesulfonate is sourced from PubChem (CID 15945791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).