[1-(pyridin-4-ylmethyl)pyridin-1-ium-4-yl]methanesulfonic acid chloride

C12H13ClN2O3S — CID 23035050

IUPAC[1-(pyridin-4-ylmethyl)pyridin-1-ium-4-yl]methanesulfonic acid chloride
SMILESO=S(=O)(O)Cc1cc[n+](Cc2ccncc2)cc1.[Cl-]
InChIInChI=1S/C12H12N2O3S.ClH/c15-18(16,17)10-12-3-7-14(8-4-12)9-11-1-5-13-6-2-11;/h1-8H,9-10H2;1H
InChIKeyLTOYEKBSZHOQKV-UHFFFAOYSA-N
MW300.77 g/mol
LogP-2.19
Rot. Bonds4

About [1-(pyridin-4-ylmethyl)pyridin-1-ium-4-yl]methanesulfonic acid chloride

[1-(pyridin-4-ylmethyl)pyridin-1-ium-4-yl]methanesulfonic acid chloride (PubChem CID 23035050) has the molecular formula C12H13ClN2O3S and a molecular weight of 300.77 g/mol. Its IUPAC name is [1-(pyridin-4-ylmethyl)pyridin-1-ium-4-yl]methanesulfonic acid chloride.

Molecular Properties

Compound Name[1-(pyridin-4-ylmethyl)pyridin-1-ium-4-yl]methanesulfonic acid chloride
PubChem CID23035050
Molecular FormulaC12H13ClN2O3S
Molecular Weight300.77 g/mol
Exact Mass300.03
IUPAC Name[1-(pyridin-4-ylmethyl)pyridin-1-ium-4-yl]methanesulfonic acid chloride
SMILESO=S(=O)(O)Cc1cc[n+](Cc2ccncc2)cc1.[Cl-]
InChIInChI=1S/C12H12N2O3S.ClH/c15-18(16,17)10-12-3-7-14(8-4-12)9-11-1-5-13-6-2-11;/h1-8H,9-10H2;1H
InChIKeyLTOYEKBSZHOQKV-UHFFFAOYSA-N
XLogP-2.19
TPSA71.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.77
LogP ≤ 5-2.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of [1-(pyridin-4-ylmethyl)pyridin-1-ium-4-yl]methanesulfonic acid chloride?
The IUPAC name of [1-(pyridin-4-ylmethyl)pyridin-1-ium-4-yl]methanesulfonic acid chloride (CID 23035050) is [1-(pyridin-4-ylmethyl)pyridin-1-ium-4-yl]methanesulfonic acid chloride.
What is the SMILES notation for [1-(pyridin-4-ylmethyl)pyridin-1-ium-4-yl]methanesulfonic acid chloride?
The canonical SMILES for [1-(pyridin-4-ylmethyl)pyridin-1-ium-4-yl]methanesulfonic acid chloride is O=S(=O)(O)Cc1cc[n+](Cc2ccncc2)cc1.[Cl-].
What is the InChIKey of [1-(pyridin-4-ylmethyl)pyridin-1-ium-4-yl]methanesulfonic acid chloride?
The InChIKey is LTOYEKBSZHOQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S.ClH/c15-18(16,17)10-12-3-7-14(8-4-12)9-11-1-5-13-6-2-11;/h1-8H,9-10H2;1H.
What are the key properties of [1-(pyridin-4-ylmethyl)pyridin-1-ium-4-yl]methanesulfonic acid chloride?
[1-(pyridin-4-ylmethyl)pyridin-1-ium-4-yl]methanesulfonic acid chloride has a molecular weight of 300.77 g/mol, XLogP of -2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(pyridin-4-ylmethyl)pyridin-1-ium-4-yl]methanesulfonic acid chloride is sourced from PubChem (CID 23035050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).