2-[(2-amino-3,6-dimethylpyrazin-1-ium-1-yl)amino]-4,6-dimethylbenzenesulfonic acid

C14H19N4O3S+ — CID 140828702

IUPAC2-[(2-amino-3,6-dimethylpyrazin-1-ium-1-yl)amino]-4,6-dimethylbenzenesulfonic acid
SMILESCc1cc(C)c(S(=O)(=O)O)c(N[n+]2c(C)cnc(C)c2N)c1
InChIInChI=1S/C14H18N4O3S/c1-8-5-9(2)13(22(19,20)21)12(6-8)17-18-10(3)7-16-11(4)14(18)15/h5-7,15,17H,1-4H3,(H,19,20,21)/p+1
InChIKeyLCHUCYWRRXFEHG-UHFFFAOYSA-O
MW323.40 g/mol
LogP1.31
Rot. Bonds3

About 2-[(2-amino-3,6-dimethylpyrazin-1-ium-1-yl)amino]-4,6-dimethylbenzenesulfonic acid

2-[(2-amino-3,6-dimethylpyrazin-1-ium-1-yl)amino]-4,6-dimethylbenzenesulfonic acid (PubChem CID 140828702) has the molecular formula C14H19N4O3S+ and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-[(2-amino-3,6-dimethylpyrazin-1-ium-1-yl)amino]-4,6-dimethylbenzenesulfonic acid.

Molecular Properties

Compound Name2-[(2-amino-3,6-dimethylpyrazin-1-ium-1-yl)amino]-4,6-dimethylbenzenesulfonic acid
PubChem CID140828702
Molecular FormulaC14H19N4O3S+
Molecular Weight323.40 g/mol
Exact Mass323.12
IUPAC Name2-[(2-amino-3,6-dimethylpyrazin-1-ium-1-yl)amino]-4,6-dimethylbenzenesulfonic acid
SMILESCc1cc(C)c(S(=O)(=O)O)c(N[n+]2c(C)cnc(C)c2N)c1
InChIInChI=1S/C14H18N4O3S/c1-8-5-9(2)13(22(19,20)21)12(6-8)17-18-10(3)7-16-11(4)14(18)15/h5-7,15,17H,1-4H3,(H,19,20,21)/p+1
InChIKeyLCHUCYWRRXFEHG-UHFFFAOYSA-O
XLogP1.31
TPSA109.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.31
H-Bond Donors ≤ 53
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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Related Compounds

3,5-dibromopyrazin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid
CID 175135698
2,5-dimethylpyrazin-1-ium-1-amine;2,4,6-trimethylbenzenesulfonate
CID 12633433
4-bromopyridin-1-ium-1,2-diamine;2,4,6-trimethylbenzenesulfonic acid
CID 175096770
imidazol-1-amine;2,4,6-trimethylbenzenesulfonic acid
CID 119056925
2,4,6-trimethylbenzene-1,3-disulfonic acid
CID 14040846
trihydroxy-(2,4,6-trimethylphenyl)-λ4-sulfane
CID 90820463
methyl 2-hydrazinylpyridine-3-carboxylate;2,4,6-trimethylbenzenesulfonic acid
CID 173081119
N-(2,5-dimethyl-3-pyridinyl)methanesulfonamide
CID 123795564
2-amino-1-(2,4,6-trimethylphenyl)sulfonylethanol
CID 117037386
2-amino-4,6-dimethyl-N-pyrimidin-2-ylbenzenesulfonamide
CID 69387275
1,3,5-trimethyl-2-methylsulfonylbenzene
CID 577272
1-nitrotriazole;2,4,6-trimethylbenzenesulfonic acid
CID 88503223

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-3,6-dimethylpyrazin-1-ium-1-yl)amino]-4,6-dimethylbenzenesulfonic acid?
The IUPAC name of 2-[(2-amino-3,6-dimethylpyrazin-1-ium-1-yl)amino]-4,6-dimethylbenzenesulfonic acid (CID 140828702) is 2-[(2-amino-3,6-dimethylpyrazin-1-ium-1-yl)amino]-4,6-dimethylbenzenesulfonic acid.
What is the SMILES notation for 2-[(2-amino-3,6-dimethylpyrazin-1-ium-1-yl)amino]-4,6-dimethylbenzenesulfonic acid?
The canonical SMILES for 2-[(2-amino-3,6-dimethylpyrazin-1-ium-1-yl)amino]-4,6-dimethylbenzenesulfonic acid is Cc1cc(C)c(S(=O)(=O)O)c(N[n+]2c(C)cnc(C)c2N)c1.
What is the InChIKey of 2-[(2-amino-3,6-dimethylpyrazin-1-ium-1-yl)amino]-4,6-dimethylbenzenesulfonic acid?
The InChIKey is LCHUCYWRRXFEHG-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H18N4O3S/c1-8-5-9(2)13(22(19,20)21)12(6-8)17-18-10(3)7-16-11(4)14(18)15/h5-7,15,17H,1-4H3,(H,19,20,21)/p+1.
What are the key properties of 2-[(2-amino-3,6-dimethylpyrazin-1-ium-1-yl)amino]-4,6-dimethylbenzenesulfonic acid?
2-[(2-amino-3,6-dimethylpyrazin-1-ium-1-yl)amino]-4,6-dimethylbenzenesulfonic acid has a molecular weight of 323.40 g/mol, XLogP of 1.31, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-3,6-dimethylpyrazin-1-ium-1-yl)amino]-4,6-dimethylbenzenesulfonic acid is sourced from PubChem (CID 140828702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).