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

C36H42F3N8O6S+ — CID 20591445

IUPAC1-[2-[3-[[4-(2-formylhydrazinyl)-2-(trifluoromethyl)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)cc2C(F)(F)F)c(C)c1NC(=O)C[n+]1cccc(C(=O)NCCCCCCNOCc2cccnc2)c1
InChIInChI=1S/C36H41F3N8O6S/c1-25-11-14-32(54(51,52)46-31-13-12-29(45-42-24-48)19-30(31)36(37,38)39)26(2)34(25)44-33(49)22-47-18-8-10-28(21-47)35(50)41-16-5-3-4-6-17-43-53-23-27-9-7-15-40-20-27/h7-15,18-21,24,43,45-46H,3-6,16-17,22-23H2,1-2H3,(H2-,41,42,44,48,49,50)/p+1
InChIKeyKNEIBYPKPMFNTP-UHFFFAOYSA-O
MW771.84 g/mol
LogP4.53
Rot. Bonds20

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

1-[2-[3-[[4-(2-formylhydrazinyl)-2-(trifluoromethyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[6-(pyridin-3-ylmethoxyamino)hexyl]pyridin-1-ium-3-carboxamide (PubChem CID 20591445) has the molecular formula C36H42F3N8O6S+ and a molecular weight of 771.84 g/mol. Its IUPAC name is 1-[2-[3-[[4-(2-formylhydrazinyl)-2-(trifluoromethyl)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)-2-(trifluoromethyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[6-(pyridin-3-ylmethoxyamino)hexyl]pyridin-1-ium-3-carboxamide
PubChem CID20591445
Molecular FormulaC36H42F3N8O6S+
Molecular Weight771.84 g/mol
Exact Mass771.29
IUPAC Name1-[2-[3-[[4-(2-formylhydrazinyl)-2-(trifluoromethyl)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)cc2C(F)(F)F)c(C)c1NC(=O)C[n+]1cccc(C(=O)NCCCCCCNOCc2cccnc2)c1
InChIInChI=1S/C36H41F3N8O6S/c1-25-11-14-32(54(51,52)46-31-13-12-29(45-42-24-48)19-30(31)36(37,38)39)26(2)34(25)44-33(49)22-47-18-8-10-28(21-47)35(50)41-16-5-3-4-6-17-43-53-23-27-9-7-15-40-20-27/h7-15,18-21,24,43,45-46H,3-6,16-17,22-23H2,1-2H3,(H2-,41,42,44,48,49,50)/p+1
InChIKeyKNEIBYPKPMFNTP-UHFFFAOYSA-O
XLogP4.53
TPSA183.53 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.84
LogP ≤ 54.53
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)-2-(trifluoromethyl)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)-2-(trifluoromethyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[6-(pyridin-3-ylmethoxyamino)hexyl]pyridin-1-ium-3-carboxamide (CID 20591445) is 1-[2-[3-[[4-(2-formylhydrazinyl)-2-(trifluoromethyl)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)-2-(trifluoromethyl)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)-2-(trifluoromethyl)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)cc2C(F)(F)F)c(C)c1NC(=O)C[n+]1cccc(C(=O)NCCCCCCNOCc2cccnc2)c1.
What is the InChIKey of 1-[2-[3-[[4-(2-formylhydrazinyl)-2-(trifluoromethyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[6-(pyridin-3-ylmethoxyamino)hexyl]pyridin-1-ium-3-carboxamide?
The InChIKey is KNEIBYPKPMFNTP-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H41F3N8O6S/c1-25-11-14-32(54(51,52)46-31-13-12-29(45-42-24-48)19-30(31)36(37,38)39)26(2)34(25)44-33(49)22-47-18-8-10-28(21-47)35(50)41-16-5-3-4-6-17-43-53-23-27-9-7-15-40-20-27/h7-15,18-21,24,43,45-46H,3-6,16-17,22-23H2,1-2H3,(H2-,41,42,44,48,49,50)/p+1.
What are the key properties of 1-[2-[3-[[4-(2-formylhydrazinyl)-2-(trifluoromethyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[6-(pyridin-3-ylmethoxyamino)hexyl]pyridin-1-ium-3-carboxamide?
1-[2-[3-[[4-(2-formylhydrazinyl)-2-(trifluoromethyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[6-(pyridin-3-ylmethoxyamino)hexyl]pyridin-1-ium-3-carboxamide has a molecular weight of 771.84 g/mol, XLogP of 4.53, 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)-2-(trifluoromethyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[6-(pyridin-3-ylmethoxyamino)hexyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 20591445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).