1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[8-[[1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]octyl]pyridin-1-ium-3-carboxamide

C54H66N12O10S2+2 — CID 23528595

About 1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[8-[[1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]octyl]pyridin-1-ium-3-carboxamide

1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[8-[[1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]octyl]pyridin-1-ium-3-carboxamide (PubChem CID 23528595) has the molecular formula C54H66N12O10S2+2 and a molecular weight of 1107.33 g/mol. Its IUPAC name is 1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[8-[[1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]octyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[8-[[1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]octyl]pyridin-1-ium-3-carboxamide
• PubChem CID: 23528595
• Molecular Formula: C54H66N12O10S2+2
• Molecular Weight: 1107.33 g/mol
• Exact Mass: 1106.45
• IUPAC Name: 1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[8-[[1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]octyl]pyridin-1-ium-3-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)Nc2ccc(NNC=O)cc2)c(C)c1NC(=O)C[n+]1cccc(CONCCCCCCCCNC(=O)c2ccc[n+](CC(=O)Nc3c(C)ccc(S(=O)(=O)Nc4ccc(NNC=O)cc4)c3C)c2)c1
• InChI: InChI=1S/C54H64N12O10S2/c1-38-15-25-48(77(72,73)63-46-21-17-44(18-22-46)61-56-36-67)40(3)52(38)59-50(69)33-65-29-11-13-42(31-65)35-76-58-28-10-8-6-5-7-9-27-55-54(71)43-14-12-30-66(32-43)34-51(70)60-53-39(2)16-26-49(41(53)4)78(74,75)64-47-23-19-45(20-24-47)62-57-37-68/h11-26,29-32,36-37,58,61-64H,5-10,27-28,33-35H2,1-4H3,(H3-2,55,56,57,59,60,67,68,69,70,71)/p+2
• InChIKey: MZHWGSWPFRTSHL-UHFFFAOYSA-P
• XLogP: 5.31
• TPSA: 290.92 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1107.33
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[8-[[1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]octyl]pyridin-1-ium-3-carboxamide?

The IUPAC name of 1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[8-[[1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]octyl]pyridin-1-ium-3-carboxamide (CID 23528595) is 1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[8-[[1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]octyl]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-[8-[[1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]octyl]pyridin-1-ium-3-carboxamide?

The canonical SMILES for 1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[8-[[1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]octyl]pyridin-1-ium-3-carboxamide is Cc1ccc(S(=O)(=O)Nc2ccc(NNC=O)cc2)c(C)c1NC(=O)C[n+]1cccc(CONCCCCCCCCNC(=O)c2ccc[n+](CC(=O)Nc3c(C)ccc(S(=O)(=O)Nc4ccc(NNC=O)cc4)c3C)c2)c1.

What is the InChIKey of 1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[8-[[1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]octyl]pyridin-1-ium-3-carboxamide?

The InChIKey is MZHWGSWPFRTSHL-UHFFFAOYSA-P. The full InChI is InChI=1S/C54H64N12O10S2/c1-38-15-25-48(77(72,73)63-46-21-17-44(18-22-46)61-56-36-67)40(3)52(38)59-50(69)33-65-29-11-13-42(31-65)35-76-58-28-10-8-6-5-7-9-27-55-54(71)43-14-12-30-66(32-43)34-51(70)60-53-39(2)16-26-49(41(53)4)78(74,75)64-47-23-19-45(20-24-47)62-57-37-68/h11-26,29-32,36-37,58,61-64H,5-10,27-28,33-35H2,1-4H3,(H3-2,55,56,57,59,60,67,68,69,70,71)/p+2.

What are the key properties of 1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[8-[[1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]octyl]pyridin-1-ium-3-carboxamide?

1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[8-[[1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]octyl]pyridin-1-ium-3-carboxamide has a molecular weight of 1107.33 g/mol, XLogP of 5.31, 31 rotatable bonds, 10 hydrogen bond donors, and 13 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-[8-[[1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]octyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 23528595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).