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

C35H43N8O6S+ — CID 20591446

IUPAC1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[6-(pyridin-3-ylmethoxyamino)hexyl]pyridin-1-ium-3-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(NNC=O)cc2)c(C)c1NC(=O)C[n+]1cccc(C(=O)NCCCCCCNOCc2cccnc2)c1
InChIInChI=1S/C35H42N8O6S/c1-26-11-16-32(50(47,48)42-31-14-12-30(13-15-31)41-38-25-44)27(2)34(26)40-33(45)23-43-20-8-10-29(22-43)35(46)37-18-5-3-4-6-19-39-49-24-28-9-7-17-36-21-28/h7-17,20-22,25,39,41-42H,3-6,18-19,23-24H2,1-2H3,(H2-,37,38,40,44,45,46)/p+1
InChIKeyGRPNQMXHNRVYDU-UHFFFAOYSA-O
MW703.85 g/mol
LogP3.51
Rot. Bonds20

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

1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[6-(pyridin-3-ylmethoxyamino)hexyl]pyridin-1-ium-3-carboxamide (PubChem CID 20591446) has the molecular formula C35H43N8O6S+ and a molecular weight of 703.85 g/mol. Its IUPAC name is 1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[6-(pyridin-3-ylmethoxyamino)hexyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[6-(pyridin-3-ylmethoxyamino)hexyl]pyridin-1-ium-3-carboxamide
PubChem CID20591446
Molecular FormulaC35H43N8O6S+
Molecular Weight703.85 g/mol
Exact Mass703.30
IUPAC Name1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[6-(pyridin-3-ylmethoxyamino)hexyl]pyridin-1-ium-3-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(NNC=O)cc2)c(C)c1NC(=O)C[n+]1cccc(C(=O)NCCCCCCNOCc2cccnc2)c1
InChIInChI=1S/C35H42N8O6S/c1-26-11-16-32(50(47,48)42-31-14-12-30(13-15-31)41-38-25-44)27(2)34(26)40-33(45)23-43-20-8-10-29(22-43)35(46)37-18-5-3-4-6-19-39-49-24-28-9-7-17-36-21-28/h7-17,20-22,25,39,41-42H,3-6,18-19,23-24H2,1-2H3,(H2-,37,38,40,44,45,46)/p+1
InChIKeyGRPNQMXHNRVYDU-UHFFFAOYSA-O
XLogP3.51
TPSA183.53 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.85
LogP ≤ 53.51
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[6-(pyridin-3-ylmethoxyamino)hexyl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[6-(pyridin-3-ylmethoxyamino)hexyl]pyridin-1-ium-3-carboxamide (CID 20591446) is 1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[6-(pyridin-3-ylmethoxyamino)hexyl]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-[6-(pyridin-3-ylmethoxyamino)hexyl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[6-(pyridin-3-ylmethoxyamino)hexyl]pyridin-1-ium-3-carboxamide is Cc1ccc(S(=O)(=O)Nc2ccc(NNC=O)cc2)c(C)c1NC(=O)C[n+]1cccc(C(=O)NCCCCCCNOCc2cccnc2)c1.
What is the InChIKey of 1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[6-(pyridin-3-ylmethoxyamino)hexyl]pyridin-1-ium-3-carboxamide?
The InChIKey is GRPNQMXHNRVYDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H42N8O6S/c1-26-11-16-32(50(47,48)42-31-14-12-30(13-15-31)41-38-25-44)27(2)34(26)40-33(45)23-43-20-8-10-29(22-43)35(46)37-18-5-3-4-6-19-39-49-24-28-9-7-17-36-21-28/h7-17,20-22,25,39,41-42H,3-6,18-19,23-24H2,1-2H3,(H2-,37,38,40,44,45,46)/p+1.
What are the key properties of 1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[6-(pyridin-3-ylmethoxyamino)hexyl]pyridin-1-ium-3-carboxamide?
1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[6-(pyridin-3-ylmethoxyamino)hexyl]pyridin-1-ium-3-carboxamide has a molecular weight of 703.85 g/mol, XLogP of 3.51, 20 rotatable bonds, 6 hydrogen bond donors, and 9 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-[6-(pyridin-3-ylmethoxyamino)hexyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 20591446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).