1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-(2-hydroxyethyl)-N-(4-methylpentan-2-yl)pyridin-1-ium-3-carboxamide

C31H41N6O6S+ — CID 89354430

IUPAC1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-(2-hydroxyethyl)-N-(4-methylpentan-2-yl)pyridin-1-ium-3-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(NNC=O)cc2)c(C)c1NC(=O)C[n+]1cccc(C(=O)N(CCO)C(C)CC(C)C)c1
InChIInChI=1S/C31H40N6O6S/c1-21(2)17-23(4)37(15-16-38)31(41)25-7-6-14-36(18-25)19-29(40)33-30-22(3)8-13-28(24(30)5)44(42,43)35-27-11-9-26(10-12-27)34-32-20-39/h6-14,18,20-21,23,34-35,38H,15-17,19H2,1-5H3,(H-,32,33,39,40)/p+1
InChIKeyRQIPOCLZLMWKJS-UHFFFAOYSA-O
MW625.77 g/mol
LogP2.97
Rot. Bonds15

About 1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-(2-hydroxyethyl)-N-(4-methylpentan-2-yl)pyridin-1-ium-3-carboxamide

1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-(2-hydroxyethyl)-N-(4-methylpentan-2-yl)pyridin-1-ium-3-carboxamide (PubChem CID 89354430) has the molecular formula C31H41N6O6S+ and a molecular weight of 625.77 g/mol. Its IUPAC name is 1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-(2-hydroxyethyl)-N-(4-methylpentan-2-yl)pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-(2-hydroxyethyl)-N-(4-methylpentan-2-yl)pyridin-1-ium-3-carboxamide
PubChem CID89354430
Molecular FormulaC31H41N6O6S+
Molecular Weight625.77 g/mol
Exact Mass625.28
IUPAC Name1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-(2-hydroxyethyl)-N-(4-methylpentan-2-yl)pyridin-1-ium-3-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(NNC=O)cc2)c(C)c1NC(=O)C[n+]1cccc(C(=O)N(CCO)C(C)CC(C)C)c1
InChIInChI=1S/C31H40N6O6S/c1-21(2)17-23(4)37(15-16-38)31(41)25-7-6-14-36(18-25)19-29(40)33-30-22(3)8-13-28(24(30)5)44(42,43)35-27-11-9-26(10-12-27)34-32-20-39/h6-14,18,20-21,23,34-35,38H,15-17,19H2,1-5H3,(H-,32,33,39,40)/p+1
InChIKeyRQIPOCLZLMWKJS-UHFFFAOYSA-O
XLogP2.97
TPSA160.82 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.77
LogP ≤ 52.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-(2-hydroxyethyl)-N-(4-methylpentan-2-yl)pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-(2-hydroxyethyl)-N-(4-methylpentan-2-yl)pyridin-1-ium-3-carboxamide (CID 89354430) is 1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-(2-hydroxyethyl)-N-(4-methylpentan-2-yl)pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-(2-hydroxyethyl)-N-(4-methylpentan-2-yl)pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-(2-hydroxyethyl)-N-(4-methylpentan-2-yl)pyridin-1-ium-3-carboxamide is Cc1ccc(S(=O)(=O)Nc2ccc(NNC=O)cc2)c(C)c1NC(=O)C[n+]1cccc(C(=O)N(CCO)C(C)CC(C)C)c1.
What is the InChIKey of 1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-(2-hydroxyethyl)-N-(4-methylpentan-2-yl)pyridin-1-ium-3-carboxamide?
The InChIKey is RQIPOCLZLMWKJS-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H40N6O6S/c1-21(2)17-23(4)37(15-16-38)31(41)25-7-6-14-36(18-25)19-29(40)33-30-22(3)8-13-28(24(30)5)44(42,43)35-27-11-9-26(10-12-27)34-32-20-39/h6-14,18,20-21,23,34-35,38H,15-17,19H2,1-5H3,(H-,32,33,39,40)/p+1.
What are the key properties of 1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-(2-hydroxyethyl)-N-(4-methylpentan-2-yl)pyridin-1-ium-3-carboxamide?
1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-(2-hydroxyethyl)-N-(4-methylpentan-2-yl)pyridin-1-ium-3-carboxamide has a molecular weight of 625.77 g/mol, XLogP of 2.97, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-(2-hydroxyethyl)-N-(4-methylpentan-2-yl)pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 89354430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).