3-methylsulfonyl-1-[(3-methylsulfonylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium dichloride

C14H18Cl2N2O5S2 — CID 3039932

IUPAC3-methylsulfonyl-1-[(3-methylsulfonylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium dichloride
SMILESCS(=O)(=O)c1ccc[n+](COC[n+]2cccc(S(C)(=O)=O)c2)c1.[Cl-].[Cl-]
InChIInChI=1S/C14H18N2O5S2.2ClH/c1-22(17,18)13-5-3-7-15(9-13)11-21-12-16-8-4-6-14(10-16)23(2,19)20;;/h3-10H,11-12H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyMZCAWHICNSFNJY-UHFFFAOYSA-L
MW429.35 g/mol
LogP-6.29
Rot. Bonds6

About 3-methylsulfonyl-1-[(3-methylsulfonylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium dichloride

3-methylsulfonyl-1-[(3-methylsulfonylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium dichloride (PubChem CID 3039932) has the molecular formula C14H18Cl2N2O5S2 and a molecular weight of 429.35 g/mol. Its IUPAC name is 3-methylsulfonyl-1-[(3-methylsulfonylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium dichloride.

Molecular Properties

Compound Name3-methylsulfonyl-1-[(3-methylsulfonylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium dichloride
PubChem CID3039932
Molecular FormulaC14H18Cl2N2O5S2
Molecular Weight429.35 g/mol
Exact Mass428.00
IUPAC Name3-methylsulfonyl-1-[(3-methylsulfonylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium dichloride
SMILESCS(=O)(=O)c1ccc[n+](COC[n+]2cccc(S(C)(=O)=O)c2)c1.[Cl-].[Cl-]
InChIInChI=1S/C14H18N2O5S2.2ClH/c1-22(17,18)13-5-3-7-15(9-13)11-21-12-16-8-4-6-14(10-16)23(2,19)20;;/h3-10H,11-12H2,1-2H3;2*1H/q+2;;/p-2
InChIKeyMZCAWHICNSFNJY-UHFFFAOYSA-L
XLogP-6.29
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.35
LogP ≤ 5-6.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-methylsulfonyl-1-[(3-methylsulfonylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium dichloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-1-[(3-methylsulfonylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium dichloride?
The IUPAC name of 3-methylsulfonyl-1-[(3-methylsulfonylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium dichloride (CID 3039932) is 3-methylsulfonyl-1-[(3-methylsulfonylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium dichloride.
What is the SMILES notation for 3-methylsulfonyl-1-[(3-methylsulfonylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium dichloride?
The canonical SMILES for 3-methylsulfonyl-1-[(3-methylsulfonylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium dichloride is CS(=O)(=O)c1ccc[n+](COC[n+]2cccc(S(C)(=O)=O)c2)c1.[Cl-].[Cl-].
What is the InChIKey of 3-methylsulfonyl-1-[(3-methylsulfonylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium dichloride?
The InChIKey is MZCAWHICNSFNJY-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H18N2O5S2.2ClH/c1-22(17,18)13-5-3-7-15(9-13)11-21-12-16-8-4-6-14(10-16)23(2,19)20;;/h3-10H,11-12H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 3-methylsulfonyl-1-[(3-methylsulfonylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium dichloride?
3-methylsulfonyl-1-[(3-methylsulfonylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium dichloride has a molecular weight of 429.35 g/mol, XLogP of -6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-1-[(3-methylsulfonylpyridin-1-ium-1-yl)methoxymethyl]pyridin-1-ium dichloride is sourced from PubChem (CID 3039932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).