4-(4-phenyl-2,6-dipropylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate

C23H27ClN2O6S — CID 10625036

IUPAC4-(4-phenyl-2,6-dipropylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate
SMILESCCCc1cc(-c2ccccc2)cc(CCC)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H27N2O2S.ClHO4/c1-3-8-21-16-19(18-10-6-5-7-11-18)17-22(9-4-2)25(21)20-12-14-23(15-13-20)28(24,26)27;2-1(3,4)5/h5-7,10-17H,3-4,8-9H2,1-2H3,(H2,24,26,27);(H,2,3,4,5)/q+1;/p-1
InChIKeyLJCMDNIZHPWQBZ-UHFFFAOYSA-M
MW495.00 g/mol
LogP-0.57
Rot. Bonds7

About 4-(4-phenyl-2,6-dipropylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate

4-(4-phenyl-2,6-dipropylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate (PubChem CID 10625036) has the molecular formula C23H27ClN2O6S and a molecular weight of 495.00 g/mol. Its IUPAC name is 4-(4-phenyl-2,6-dipropylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate.

Molecular Properties

Compound Name4-(4-phenyl-2,6-dipropylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate
PubChem CID10625036
Molecular FormulaC23H27ClN2O6S
Molecular Weight495.00 g/mol
Exact Mass494.13
IUPAC Name4-(4-phenyl-2,6-dipropylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate
SMILESCCCc1cc(-c2ccccc2)cc(CCC)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H27N2O2S.ClHO4/c1-3-8-21-16-19(18-10-6-5-7-11-18)17-22(9-4-2)25(21)20-12-14-23(15-13-20)28(24,26)27;2-1(3,4)5/h5-7,10-17H,3-4,8-9H2,1-2H3,(H2,24,26,27);(H,2,3,4,5)/q+1;/p-1
InChIKeyLJCMDNIZHPWQBZ-UHFFFAOYSA-M
XLogP-0.57
TPSA156.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.00
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(4-phenyl-2,6-dipropylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate 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 4-(4-phenyl-2,6-dipropylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate?
The IUPAC name of 4-(4-phenyl-2,6-dipropylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate (CID 10625036) is 4-(4-phenyl-2,6-dipropylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate.
What is the SMILES notation for 4-(4-phenyl-2,6-dipropylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate?
The canonical SMILES for 4-(4-phenyl-2,6-dipropylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate is CCCc1cc(-c2ccccc2)cc(CCC)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 4-(4-phenyl-2,6-dipropylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate?
The InChIKey is LJCMDNIZHPWQBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H27N2O2S.ClHO4/c1-3-8-21-16-19(18-10-6-5-7-11-18)17-22(9-4-2)25(21)20-12-14-23(15-13-20)28(24,26)27;2-1(3,4)5/h5-7,10-17H,3-4,8-9H2,1-2H3,(H2,24,26,27);(H,2,3,4,5)/q+1;/p-1.
What are the key properties of 4-(4-phenyl-2,6-dipropylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate?
4-(4-phenyl-2,6-dipropylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate has a molecular weight of 495.00 g/mol, XLogP of -0.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenyl-2,6-dipropylpyridin-1-ium-1-yl)benzenesulfonamide perchlorate is sourced from PubChem (CID 10625036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).