4-[4-(dimethylamino)pyridin-1-ium-1-yl]pyridine-3-sulfonamide chloride

C12H15ClN4O2S — CID 54772061

IUPAC4-[4-(dimethylamino)pyridin-1-ium-1-yl]pyridine-3-sulfonamide chloride
SMILESCN(C)c1cc[n+](-c2ccncc2S(N)(=O)=O)cc1.[Cl-]
InChIInChI=1S/C12H15N4O2S.ClH/c1-15(2)10-4-7-16(8-5-10)11-3-6-14-9-12(11)19(13,17)18;/h3-9H,1-2H3,(H2,13,17,18);1H/q+1;/p-1
InChIKeyRVDWRSQYBNWHHF-UHFFFAOYSA-M
MW314.80 g/mol
LogP-2.92
Rot. Bonds3

About 4-[4-(dimethylamino)pyridin-1-ium-1-yl]pyridine-3-sulfonamide chloride

4-[4-(dimethylamino)pyridin-1-ium-1-yl]pyridine-3-sulfonamide chloride (PubChem CID 54772061) has the molecular formula C12H15ClN4O2S and a molecular weight of 314.80 g/mol. Its IUPAC name is 4-[4-(dimethylamino)pyridin-1-ium-1-yl]pyridine-3-sulfonamide chloride.

Molecular Properties

Compound Name4-[4-(dimethylamino)pyridin-1-ium-1-yl]pyridine-3-sulfonamide chloride
PubChem CID54772061
Molecular FormulaC12H15ClN4O2S
Molecular Weight314.80 g/mol
Exact Mass314.06
IUPAC Name4-[4-(dimethylamino)pyridin-1-ium-1-yl]pyridine-3-sulfonamide chloride
SMILESCN(C)c1cc[n+](-c2ccncc2S(N)(=O)=O)cc1.[Cl-]
InChIInChI=1S/C12H15N4O2S.ClH/c1-15(2)10-4-7-16(8-5-10)11-3-6-14-9-12(11)19(13,17)18;/h3-9H,1-2H3,(H2,13,17,18);1H/q+1;/p-1
InChIKeyRVDWRSQYBNWHHF-UHFFFAOYSA-M
XLogP-2.92
TPSA80.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.80
LogP ≤ 5-2.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)pyridin-1-ium-1-yl]pyridine-3-sulfonamide chloride?
The IUPAC name of 4-[4-(dimethylamino)pyridin-1-ium-1-yl]pyridine-3-sulfonamide chloride (CID 54772061) is 4-[4-(dimethylamino)pyridin-1-ium-1-yl]pyridine-3-sulfonamide chloride.
What is the SMILES notation for 4-[4-(dimethylamino)pyridin-1-ium-1-yl]pyridine-3-sulfonamide chloride?
The canonical SMILES for 4-[4-(dimethylamino)pyridin-1-ium-1-yl]pyridine-3-sulfonamide chloride is CN(C)c1cc[n+](-c2ccncc2S(N)(=O)=O)cc1.[Cl-].
What is the InChIKey of 4-[4-(dimethylamino)pyridin-1-ium-1-yl]pyridine-3-sulfonamide chloride?
The InChIKey is RVDWRSQYBNWHHF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H15N4O2S.ClH/c1-15(2)10-4-7-16(8-5-10)11-3-6-14-9-12(11)19(13,17)18;/h3-9H,1-2H3,(H2,13,17,18);1H/q+1;/p-1.
What are the key properties of 4-[4-(dimethylamino)pyridin-1-ium-1-yl]pyridine-3-sulfonamide chloride?
4-[4-(dimethylamino)pyridin-1-ium-1-yl]pyridine-3-sulfonamide chloride has a molecular weight of 314.80 g/mol, XLogP of -2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)pyridin-1-ium-1-yl]pyridine-3-sulfonamide chloride is sourced from PubChem (CID 54772061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).