2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide perchlorate

C23H26ClN3O7S — CID 10673625

IUPAC2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide perchlorate
SMILESCc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)NCCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H25N3O3S.ClHO4/c1-17-14-21(20-6-4-3-5-7-20)15-18(2)26(17)16-23(27)25-13-12-19-8-10-22(11-9-19)30(24,28)29;2-1(3,4)5/h3-11,14-15H,12-13,16H2,1-2H3,(H2-,24,25,27,28,29);(H,2,3,4,5)
InChIKeySPYRSDPWOHNRCN-UHFFFAOYSA-N
MW524.00 g/mol
LogP-2.49
Rot. Bonds7

About 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide perchlorate

2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide perchlorate (PubChem CID 10673625) has the molecular formula C23H26ClN3O7S and a molecular weight of 524.00 g/mol. Its IUPAC name is 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide perchlorate.

Molecular Properties

Compound Name2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide perchlorate
PubChem CID10673625
Molecular FormulaC23H26ClN3O7S
Molecular Weight524.00 g/mol
Exact Mass523.12
IUPAC Name2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide perchlorate
SMILESCc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)NCCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H25N3O3S.ClHO4/c1-17-14-21(20-6-4-3-5-7-20)15-18(2)26(17)16-23(27)25-13-12-19-8-10-22(11-9-19)30(24,28)29;2-1(3,4)5/h3-11,14-15H,12-13,16H2,1-2H3,(H2-,24,25,27,28,29);(H,2,3,4,5)
InChIKeySPYRSDPWOHNRCN-UHFFFAOYSA-N
XLogP-2.49
TPSA185.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.00
LogP ≤ 5-2.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 2228455
CID 2228455
CID 269224
CID 269224
CID 1337759
CID 1337759
CID 15049710
CID 15049710
CID 646161
CID 646161
CID 770945
CID 770945
CID 1085431
CID 1085431
CID 1137690
CID 1137690
CID 1139709
CID 1139709
CID 1312346
CID 1312346
CID 2448296
CID 2448296
CID 5309443
CID 5309443

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide perchlorate?
The IUPAC name of 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide perchlorate (CID 10673625) is 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide perchlorate.
What is the SMILES notation for 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide perchlorate?
The canonical SMILES for 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide perchlorate is Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)NCCc1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide perchlorate?
The InChIKey is SPYRSDPWOHNRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S.ClHO4/c1-17-14-21(20-6-4-3-5-7-20)15-18(2)26(17)16-23(27)25-13-12-19-8-10-22(11-9-19)30(24,28)29;2-1(3,4)5/h3-11,14-15H,12-13,16H2,1-2H3,(H2-,24,25,27,28,29);(H,2,3,4,5).
What are the key properties of 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide perchlorate?
2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide perchlorate has a molecular weight of 524.00 g/mol, XLogP of -2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethyl-4-phenylpyridin-1-ium-1-yl)-N-[2-(4-sulfamoylphenyl)ethyl]acetamide perchlorate is sourced from PubChem (CID 10673625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).