1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]phenyl]methoxy-heptylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-heptylpyridin-1-ium-3-carboxamide

C89H135N10O23S2+ — CID 20652856

IUPAC1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]phenyl]methoxy-heptylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-heptylpyridin-1-ium-3-carboxamide
SMILESCCCCCCCN(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(CCCCCCC)C(=O)c1ccc[n+](CC(=O)Nc2c(C)ccc(S(=O)(=O)Nc3ccc(NNC=O)cc3)c2C)c1)OCc1cccc(-c2c(C)ccc(S(=O)(=O)Nc3ccc(NNC=O)cc3)c2C)c1
InChIInChI=1S/C89H134N10O23S2/c1-7-9-11-13-15-35-98(89(103)79-21-18-34-97(68-79)69-86(102)92-88-74(4)23-33-85(76(88)6)124(106,107)96-83-30-26-81(27-31-83)94-91-72-101)37-39-108-41-43-110-45-47-112-49-51-114-53-55-116-57-59-118-61-63-120-65-66-121-64-62-119-60-58-117-56-54-115-52-50-113-48-46-111-44-42-109-40-38-99(36-16-14-12-10-8-2)122-70-77-19-17-20-78(67-77)87-73(3)22-32-84(75(87)5)123(104,105)95-82-28-24-80(25-29-82)93-90-71-100/h17-34,67-68,71-72,93-96H,7-16,35-66,69-70H2,1-6H3,(H2-,90,91,92,100,101,102)/p+1
InChIKeySDJNGCXNHZPIBN-UHFFFAOYSA-O
MW1777.24 g/mol
LogP10.31
Rot. Bonds77

About 1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]phenyl]methoxy-heptylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-heptylpyridin-1-ium-3-carboxamide

1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]phenyl]methoxy-heptylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-heptylpyridin-1-ium-3-carboxamide (PubChem CID 20652856) has the molecular formula C89H135N10O23S2+ and a molecular weight of 1777.24 g/mol. Its IUPAC name is 1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]phenyl]methoxy-heptylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-heptylpyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]phenyl]methoxy-heptylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-heptylpyridin-1-ium-3-carboxamide
PubChem CID20652856
Molecular FormulaC89H135N10O23S2+
Molecular Weight1777.24 g/mol
Exact Mass1775.91
IUPAC Name1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]phenyl]methoxy-heptylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-heptylpyridin-1-ium-3-carboxamide
SMILESCCCCCCCN(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(CCCCCCC)C(=O)c1ccc[n+](CC(=O)Nc2c(C)ccc(S(=O)(=O)Nc3ccc(NNC=O)cc3)c2C)c1)OCc1cccc(-c2c(C)ccc(S(=O)(=O)Nc3ccc(NNC=O)cc3)c2C)c1
InChIInChI=1S/C89H134N10O23S2/c1-7-9-11-13-15-35-98(89(103)79-21-18-34-97(68-79)69-86(102)92-88-74(4)23-33-85(76(88)6)124(106,107)96-83-30-26-81(27-31-83)94-91-72-101)37-39-108-41-43-110-45-47-112-49-51-114-53-55-116-57-59-118-61-63-120-65-66-121-64-62-119-60-58-117-56-54-115-52-50-113-48-46-111-44-42-109-40-38-99(36-16-14-12-10-8-2)122-70-77-19-17-20-78(67-77)87-73(3)22-32-84(75(87)5)123(104,105)95-82-28-24-80(25-29-82)93-90-71-100/h17-34,67-68,71-72,93-96H,7-16,35-66,69-70H2,1-6H3,(H2-,90,91,92,100,101,102)/p+1
InChIKeySDJNGCXNHZPIBN-UHFFFAOYSA-O
XLogP10.31
TPSA369.58 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds77
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001777.24
LogP ≤ 510.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

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'}

Analyze 1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]phenyl]methoxy-heptylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-heptylpyridin-1-ium-3-carboxamide with MolForge

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Related Compounds

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
N-[4-[(2,4-dimethyl-3-phenylphenyl)sulfonylamino]anilino]formamide;1-[2-[2,6-dimethyl-3-[[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-N-[6-[[3-[2,6-dimethyl-3-[[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]sulfamoyl]phenyl]phenyl]methoxyamino]hexyl]pyridin-1-ium-3-carboxamide;N-[2-[2-(ethoxyamino)ethylsulfanyl]ethyl]-1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]pyridin-1-ium-3-carboxamide;1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[2-[2-[2-[[3-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]phenyl]methoxyamino]ethoxy]ethoxy]ethyl]pyridin-1-ium-3-carboxamide;1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[6-[[3-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]phenyl]methoxyamino]hexyl]pyridin-1-ium-3-carboxamide;molecular nitrogen
CID 91354223
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
N-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]-2-(2-octoxyethylsulfanyl)acetamide
CID 59946777
1-[2-[2-(4-hexoxyphenyl)hydrazinyl]-2-oxoethyl]-N-[2-[2-[[3-(4-hexoxyphenyl)phenyl]methoxyamino]ethylsulfanyl]ethyl]pyridin-1-ium-3-carboxamide
CID 20652862
1-[2-[2-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]hydrazinyl]-2-oxoethyl]-N-[6-[[3-[4-[(4-butoxyphenyl)carbamoylamino]phenyl]phenyl]methoxyamino]hexyl]pyridin-1-ium-3-carboxamide
CID 20652860
N-[4-[[3-[[3-(dodecylperoxymethyl)phenyl]sulfonylamino]phenyl]sulfonylamino]anilino]formamide
CID 22887406
1-butyl-N,N-dioctylpyridin-1-ium-3-carboxamide
CID 14009536
N-[4-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,5-dimethylphenyl]-2-(4-methylpyridin-1-ium-1-yl)acetamide
CID 20591483
2-[2-[4-[[2,4-dimethyl-3-[[2-[2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxy]ethylsulfanyl]acetyl]amino]phenyl]sulfonylamino]phenyl]hydrazinyl]-2-oxo-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
CID 22942936
N-[4-[[5-[3-(4-butyl-3,5-dimethylpyridin-1-ium-1-yl)propylcarbamoylamino]-2-chlorophenyl]sulfonylamino]anilino]formamide
CID 23524828
3-methyl-N,N-di(undecyl)benzamide
CID 533252

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]phenyl]methoxy-heptylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-heptylpyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]phenyl]methoxy-heptylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-heptylpyridin-1-ium-3-carboxamide (CID 20652856) is 1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]phenyl]methoxy-heptylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-heptylpyridin-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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]phenyl]methoxy-heptylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-heptylpyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]phenyl]methoxy-heptylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-heptylpyridin-1-ium-3-carboxamide is CCCCCCCN(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCN(CCCCCCC)C(=O)c1ccc[n+](CC(=O)Nc2c(C)ccc(S(=O)(=O)Nc3ccc(NNC=O)cc3)c2C)c1)OCc1cccc(-c2c(C)ccc(S(=O)(=O)Nc3ccc(NNC=O)cc3)c2C)c1.
What is the InChIKey of 1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]phenyl]methoxy-heptylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-heptylpyridin-1-ium-3-carboxamide?
The InChIKey is SDJNGCXNHZPIBN-UHFFFAOYSA-O. The full InChI is InChI=1S/C89H134N10O23S2/c1-7-9-11-13-15-35-98(89(103)79-21-18-34-97(68-79)69-86(102)92-88-74(4)23-33-85(76(88)6)124(106,107)96-83-30-26-81(27-31-83)94-91-72-101)37-39-108-41-43-110-45-47-112-49-51-114-53-55-116-57-59-118-61-63-120-65-66-121-64-62-119-60-58-117-56-54-115-52-50-113-48-46-111-44-42-109-40-38-99(36-16-14-12-10-8-2)122-70-77-19-17-20-78(67-77)87-73(3)22-32-84(75(87)5)123(104,105)95-82-28-24-80(25-29-82)93-90-71-100/h17-34,67-68,71-72,93-96H,7-16,35-66,69-70H2,1-6H3,(H2-,90,91,92,100,101,102)/p+1.
What are the key properties of 1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]phenyl]methoxy-heptylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-heptylpyridin-1-ium-3-carboxamide?
1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]phenyl]methoxy-heptylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-heptylpyridin-1-ium-3-carboxamide has a molecular weight of 1777.24 g/mol, XLogP of 10.31, 77 rotatable bonds, 7 hydrogen bond donors, and 26 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-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]phenyl]methoxy-heptylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-heptylpyridin-1-ium-3-carboxamide is sourced from PubChem (CID 20652856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).