3-methylimidazol-3-ium-1-amine;2,4,6-trimethylbenzenesulfonate

C13H19N3O3S — CID 11822606

IUPAC3-methylimidazol-3-ium-1-amine;2,4,6-trimethylbenzenesulfonate
SMILESC[n+]1ccn(N)c1.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1
InChIInChI=1S/C9H12O3S.C4H8N3/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-6-2-3-7(5)4-6/h4-5H,1-3H3,(H,10,11,12);2-4H,5H2,1H3/q;+1/p-1
InChIKeyYMNRHROAQGMGNS-UHFFFAOYSA-M
MW297.38 g/mol
LogP0.54
Rot. Bonds1

About 3-methylimidazol-3-ium-1-amine;2,4,6-trimethylbenzenesulfonate

3-methylimidazol-3-ium-1-amine;2,4,6-trimethylbenzenesulfonate (PubChem CID 11822606) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-methylimidazol-3-ium-1-amine;2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name3-methylimidazol-3-ium-1-amine;2,4,6-trimethylbenzenesulfonate
PubChem CID11822606
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name3-methylimidazol-3-ium-1-amine;2,4,6-trimethylbenzenesulfonate
SMILESC[n+]1ccn(N)c1.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1
InChIInChI=1S/C9H12O3S.C4H8N3/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-6-2-3-7(5)4-6/h4-5H,1-3H3,(H,10,11,12);2-4H,5H2,1H3/q;+1/p-1
InChIKeyYMNRHROAQGMGNS-UHFFFAOYSA-M
XLogP0.54
TPSA92.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylimidazol-3-ium-1-amine;2,4,6-trimethylbenzenesulfonate?
The IUPAC name of 3-methylimidazol-3-ium-1-amine;2,4,6-trimethylbenzenesulfonate (CID 11822606) is 3-methylimidazol-3-ium-1-amine;2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for 3-methylimidazol-3-ium-1-amine;2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for 3-methylimidazol-3-ium-1-amine;2,4,6-trimethylbenzenesulfonate is C[n+]1ccn(N)c1.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.
What is the InChIKey of 3-methylimidazol-3-ium-1-amine;2,4,6-trimethylbenzenesulfonate?
The InChIKey is YMNRHROAQGMGNS-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O3S.C4H8N3/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-6-2-3-7(5)4-6/h4-5H,1-3H3,(H,10,11,12);2-4H,5H2,1H3/q;+1/p-1.
What are the key properties of 3-methylimidazol-3-ium-1-amine;2,4,6-trimethylbenzenesulfonate?
3-methylimidazol-3-ium-1-amine;2,4,6-trimethylbenzenesulfonate has a molecular weight of 297.38 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylimidazol-3-ium-1-amine;2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 11822606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).