4-N,5-N-dimethyl-1,3-thiazol-3-ium-3,4,5-triamine;2,4,6-trimethylbenzenesulfonate

C14H22N4O3S2 — CID 22220694

IUPAC4-N,5-N-dimethyl-1,3-thiazol-3-ium-3,4,5-triamine;2,4,6-trimethylbenzenesulfonate
SMILESCNc1sc[n+](N)c1NC.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1
InChIInChI=1S/C9H12O3S.C5H11N4S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-7-4-5(8-2)10-3-9(4)6/h4-5H,1-3H3,(H,10,11,12);3,7-8H,6H2,1-2H3/q;+1/p-1
InChIKeyUWTDCWIBRQSPCT-UHFFFAOYSA-M
MW358.49 g/mol
LogP1.35
Rot. Bonds3

About 4-N,5-N-dimethyl-1,3-thiazol-3-ium-3,4,5-triamine;2,4,6-trimethylbenzenesulfonate

4-N,5-N-dimethyl-1,3-thiazol-3-ium-3,4,5-triamine;2,4,6-trimethylbenzenesulfonate (PubChem CID 22220694) has the molecular formula C14H22N4O3S2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 4-N,5-N-dimethyl-1,3-thiazol-3-ium-3,4,5-triamine;2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name4-N,5-N-dimethyl-1,3-thiazol-3-ium-3,4,5-triamine;2,4,6-trimethylbenzenesulfonate
PubChem CID22220694
Molecular FormulaC14H22N4O3S2
Molecular Weight358.49 g/mol
Exact Mass358.11
IUPAC Name4-N,5-N-dimethyl-1,3-thiazol-3-ium-3,4,5-triamine;2,4,6-trimethylbenzenesulfonate
SMILESCNc1sc[n+](N)c1NC.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1
InChIInChI=1S/C9H12O3S.C5H11N4S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-7-4-5(8-2)10-3-9(4)6/h4-5H,1-3H3,(H,10,11,12);3,7-8H,6H2,1-2H3/q;+1/p-1
InChIKeyUWTDCWIBRQSPCT-UHFFFAOYSA-M
XLogP1.35
TPSA111.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-N,5-N-dimethyl-1,3-thiazol-3-ium-3,4,5-triamine;2,4,6-trimethylbenzenesulfonate with MolForge

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Launch Full Analysis

Related Compounds

5-methylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate
CID 123147053
2,3-dimethylpyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 12887724
3,5-dibromopyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 138521650
4,6-dimethyltriazin-2-ium-2-amine;2,4,6-trimethylbenzenesulfonate
CID 14244821
2-methyl-1,3-thiazol-3-ium;2,4,6-trimethylbenzenesulfonate
CID 19591745
2,5-dimethylpyrazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 12633433
(3-amino-1,3-thiazol-3-ium-2-yl) 2,4,6-trimethylbenzenesulfonate
CID 57320138
1,3-thiazole;2,4,6-trimethylbenzenesulfonate
CID 157407226
2-ethyl-4-methoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 175150056
amino(tributyl)azanium;2,4,6-trimethylbenzenesulfonate
CID 134983801
bis(1-(1,3-thiazol-3-ium-3-yl)propan-2-one);2,4,6-trimethylbenzenesulfonate;chloride
CID 140501776
4-phenylmethoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 86618780

Frequently Asked Questions

What is the IUPAC name of 4-N,5-N-dimethyl-1,3-thiazol-3-ium-3,4,5-triamine;2,4,6-trimethylbenzenesulfonate?
The IUPAC name of 4-N,5-N-dimethyl-1,3-thiazol-3-ium-3,4,5-triamine;2,4,6-trimethylbenzenesulfonate (CID 22220694) is 4-N,5-N-dimethyl-1,3-thiazol-3-ium-3,4,5-triamine;2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for 4-N,5-N-dimethyl-1,3-thiazol-3-ium-3,4,5-triamine;2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for 4-N,5-N-dimethyl-1,3-thiazol-3-ium-3,4,5-triamine;2,4,6-trimethylbenzenesulfonate is CNc1sc[n+](N)c1NC.Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.
What is the InChIKey of 4-N,5-N-dimethyl-1,3-thiazol-3-ium-3,4,5-triamine;2,4,6-trimethylbenzenesulfonate?
The InChIKey is UWTDCWIBRQSPCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O3S.C5H11N4S/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-7-4-5(8-2)10-3-9(4)6/h4-5H,1-3H3,(H,10,11,12);3,7-8H,6H2,1-2H3/q;+1/p-1.
What are the key properties of 4-N,5-N-dimethyl-1,3-thiazol-3-ium-3,4,5-triamine;2,4,6-trimethylbenzenesulfonate?
4-N,5-N-dimethyl-1,3-thiazol-3-ium-3,4,5-triamine;2,4,6-trimethylbenzenesulfonate has a molecular weight of 358.49 g/mol, XLogP of 1.35, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,5-N-dimethyl-1,3-thiazol-3-ium-3,4,5-triamine;2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 22220694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).