4-[(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate

C17H23ClN2O6S — CID 10764510

IUPAC4-[(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate
SMILESCc1cc(C)[n+](Cc2ccc(S(N)(=O)=O)cc2)c(C(C)C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C17H23N2O2S.ClHO4/c1-12(2)17-10-13(3)9-14(4)19(17)11-15-5-7-16(8-6-15)22(18,20)21;2-1(3,4)5/h5-10,12H,11H2,1-4H3,(H2,18,20,21);(H,2,3,4,5)/q+1;/p-1
InChIKeyPGSAJTVUXUIELS-UHFFFAOYSA-M
MW418.90 g/mol
LogP-2.35
Rot. Bonds4

About 4-[(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate

4-[(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate (PubChem CID 10764510) has the molecular formula C17H23ClN2O6S and a molecular weight of 418.90 g/mol. Its IUPAC name is 4-[(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate.

Molecular Properties

Compound Name4-[(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate
PubChem CID10764510
Molecular FormulaC17H23ClN2O6S
Molecular Weight418.90 g/mol
Exact Mass418.10
IUPAC Name4-[(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate
SMILESCc1cc(C)[n+](Cc2ccc(S(N)(=O)=O)cc2)c(C(C)C)c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C17H23N2O2S.ClHO4/c1-12(2)17-10-13(3)9-14(4)19(17)11-15-5-7-16(8-6-15)22(18,20)21;2-1(3,4)5/h5-10,12H,11H2,1-4H3,(H2,18,20,21);(H,2,3,4,5)/q+1;/p-1
InChIKeyPGSAJTVUXUIELS-UHFFFAOYSA-M
XLogP-2.35
TPSA156.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 5-2.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate?
The IUPAC name of 4-[(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate (CID 10764510) is 4-[(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate.
What is the SMILES notation for 4-[(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate?
The canonical SMILES for 4-[(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate is Cc1cc(C)[n+](Cc2ccc(S(N)(=O)=O)cc2)c(C(C)C)c1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-[(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate?
The InChIKey is PGSAJTVUXUIELS-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H23N2O2S.ClHO4/c1-12(2)17-10-13(3)9-14(4)19(17)11-15-5-7-16(8-6-15)22(18,20)21;2-1(3,4)5/h5-10,12H,11H2,1-4H3,(H2,18,20,21);(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-[(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate?
4-[(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate has a molecular weight of 418.90 g/mol, XLogP of -2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethyl-6-propan-2-ylpyridin-1-ium-1-yl)methyl]benzenesulfonamide perchlorate is sourced from PubChem (CID 10764510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).