sodium 1-methylpyridin-1-ium-3,5-disulfonate

C6H6NNaO6S2 — CID 161308320

IUPACsodium 1-methylpyridin-1-ium-3,5-disulfonate
SMILESC[n+]1cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C6H7NO6S2.Na/c1-7-3-5(14(8,9)10)2-6(4-7)15(11,12)13;/h2-4H,1H3,(H-,8,9,10,11,12,13);/q;+1/p-1
InChIKeyVIOBWSXSFLLJKY-UHFFFAOYSA-M
MW275.24 g/mol
LogP-4.68
Rot. Bonds2

About sodium 1-methylpyridin-1-ium-3,5-disulfonate

sodium 1-methylpyridin-1-ium-3,5-disulfonate (PubChem CID 161308320) has the molecular formula C6H6NNaO6S2 and a molecular weight of 275.24 g/mol. Its IUPAC name is sodium 1-methylpyridin-1-ium-3,5-disulfonate.

Molecular Properties

Compound Namesodium 1-methylpyridin-1-ium-3,5-disulfonate
PubChem CID161308320
Molecular FormulaC6H6NNaO6S2
Molecular Weight275.24 g/mol
Exact Mass274.95
IUPAC Namesodium 1-methylpyridin-1-ium-3,5-disulfonate
SMILESC[n+]1cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c1.[Na+]
InChIInChI=1S/C6H7NO6S2.Na/c1-7-3-5(14(8,9)10)2-6(4-7)15(11,12)13;/h2-4H,1H3,(H-,8,9,10,11,12,13);/q;+1/p-1
InChIKeyVIOBWSXSFLLJKY-UHFFFAOYSA-M
XLogP-4.68
TPSA118.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.24
LogP ≤ 5-4.68
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'}

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Related Compounds

disodium;4-(4-sulfonatophenyl)sulfonylbenzenesulfonate
CID 167311689
disodium;4-[4-(4-sulfonatophenyl)phenyl]benzenesulfonate
CID 139048064
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
sodium 3-methylbenzenesulfonate
CID 23684709
sodium 4-prop-1-en-2-ylbenzenesulfonate
CID 23696519
sodium 3,4,5-trimethylbenzenesulfonate
CID 20769674
benzenesulfonate;1,4-dimethylpyridin-1-ium
CID 134158648
5-(methylamino)benzene-1,3-disulfonate
CID 147455623
tris(3,4-dimethylbenzenesulfonate);indium(3+)
CID 18547268
calcium bis(4-ethylbenzenesulfonate)
CID 87263292
sodium 4-methylsulfanylbenzenesulfonate
CID 175409375
gallium tris(3,4-dimethylbenzenesulfonate)
CID 22603969

Frequently Asked Questions

What is the IUPAC name of sodium 1-methylpyridin-1-ium-3,5-disulfonate?
The IUPAC name of sodium 1-methylpyridin-1-ium-3,5-disulfonate (CID 161308320) is sodium 1-methylpyridin-1-ium-3,5-disulfonate.
What is the SMILES notation for sodium 1-methylpyridin-1-ium-3,5-disulfonate?
The canonical SMILES for sodium 1-methylpyridin-1-ium-3,5-disulfonate is C[n+]1cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c1.[Na+].
What is the InChIKey of sodium 1-methylpyridin-1-ium-3,5-disulfonate?
The InChIKey is VIOBWSXSFLLJKY-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7NO6S2.Na/c1-7-3-5(14(8,9)10)2-6(4-7)15(11,12)13;/h2-4H,1H3,(H-,8,9,10,11,12,13);/q;+1/p-1.
What are the key properties of sodium 1-methylpyridin-1-ium-3,5-disulfonate?
sodium 1-methylpyridin-1-ium-3,5-disulfonate has a molecular weight of 275.24 g/mol, XLogP of -4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-methylpyridin-1-ium-3,5-disulfonate is sourced from PubChem (CID 161308320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).