5-methylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate

C15H21N3O3S — CID 123147053

IUPAC5-methylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Cc1ccc(N)[n+](N)c1
InChIInChI=1S/C9H12O3S.C6H9N3/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-5-2-3-6(7)9(8)4-5/h4-5H,1-3H3,(H,10,11,12);2-4,7H,8H2,1H3
InChIKeyDNAXXKOPOGIVAC-UHFFFAOYSA-N
MW323.42 g/mol
LogP1.09
Rot. Bonds1

About 5-methylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate

5-methylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate (PubChem CID 123147053) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is 5-methylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate.

Molecular Properties

Compound Name5-methylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate
PubChem CID123147053
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name5-methylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate
SMILESCc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Cc1ccc(N)[n+](N)c1
InChIInChI=1S/C9H12O3S.C6H9N3/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-5-2-3-6(7)9(8)4-5/h4-5H,1-3H3,(H,10,11,12);2-4,7H,8H2,1H3
InChIKeyDNAXXKOPOGIVAC-UHFFFAOYSA-N
XLogP1.09
TPSA113.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 51.09
H-Bond Donors ≤ 52
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'}

Analyze 5-methylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate with MolForge

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

Launch Full Analysis

Related Compounds

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
1,5-naphthyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate
CID 86667816
2,5-dimethylpyrazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 12633433
5-bromo-6-phenoxypyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate
CID 154675263
2-ethyl-4-methoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 175150056
4-N,5-N-dimethyl-1,3-thiazol-3-ium-3,4,5-triamine;2,4,6-trimethylbenzenesulfonate
CID 22220694
isoquinolin-2-ium-2,3-diamine;4-methylbenzenesulfonate
CID 12694148
2-methyl-1,3-thiazol-3-ium;2,4,6-trimethylbenzenesulfonate
CID 19591745
4-bromopyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid
CID 175096770
4-phenylmethoxypyridin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 86618780

Frequently Asked Questions

What is the IUPAC name of 5-methylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate?
The IUPAC name of 5-methylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate (CID 123147053) is 5-methylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate.
What is the SMILES notation for 5-methylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate?
The canonical SMILES for 5-methylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate is Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1.Cc1ccc(N)[n+](N)c1.
What is the InChIKey of 5-methylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate?
The InChIKey is DNAXXKOPOGIVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S.C6H9N3/c1-6-4-7(2)9(8(3)5-6)13(10,11)12;1-5-2-3-6(7)9(8)4-5/h4-5H,1-3H3,(H,10,11,12);2-4,7H,8H2,1H3.
What are the key properties of 5-methylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate?
5-methylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate has a molecular weight of 323.42 g/mol, XLogP of 1.09, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylpyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonate is sourced from PubChem (CID 123147053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).