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

C29H38N7O6S2+ — CID 20652876

IUPACN-[2-[2-(ethoxyamino)ethylsulfanyl]ethyl]-1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]pyridin-1-ium-3-carboxamide
SMILESCCONCCSCCNC(=O)c1ccc[n+](CC(=O)Nc2c(C)ccc(S(=O)(=O)Nc3ccc(NNC=O)cc3)c2C)c1
InChIInChI=1S/C29H37N7O6S2/c1-4-42-32-14-17-43-16-13-30-29(39)23-6-5-15-36(18-23)19-27(38)33-28-21(2)7-12-26(22(28)3)44(40,41)35-25-10-8-24(9-11-25)34-31-20-37/h5-12,15,18,20,32,34-35H,4,13-14,16-17,19H2,1-3H3,(H2-,30,31,33,37,38,39)/p+1
InChIKeyGFMBOHAZDWXBAP-UHFFFAOYSA-O
MW644.80 g/mol
LogP2.11
Rot. Bonds18

About N-[2-[2-(ethoxyamino)ethylsulfanyl]ethyl]-1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]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 (PubChem CID 20652876) has the molecular formula C29H38N7O6S2+ and a molecular weight of 644.80 g/mol. Its IUPAC name is N-[2-[2-(ethoxyamino)ethylsulfanyl]ethyl]-1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(ethoxyamino)ethylsulfanyl]ethyl]-1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]pyridin-1-ium-3-carboxamide
PubChem CID20652876
Molecular FormulaC29H38N7O6S2+
Molecular Weight644.80 g/mol
Exact Mass644.23
IUPAC NameN-[2-[2-(ethoxyamino)ethylsulfanyl]ethyl]-1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]pyridin-1-ium-3-carboxamide
SMILESCCONCCSCCNC(=O)c1ccc[n+](CC(=O)Nc2c(C)ccc(S(=O)(=O)Nc3ccc(NNC=O)cc3)c2C)c1
InChIInChI=1S/C29H37N7O6S2/c1-4-42-32-14-17-43-16-13-30-29(39)23-6-5-15-36(18-23)19-27(38)33-28-21(2)7-12-26(22(28)3)44(40,41)35-25-10-8-24(9-11-25)34-31-20-37/h5-12,15,18,20,32,34-35H,4,13-14,16-17,19H2,1-3H3,(H2-,30,31,33,37,38,39)/p+1
InChIKeyGFMBOHAZDWXBAP-UHFFFAOYSA-O
XLogP2.11
TPSA170.64 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.80
LogP ≤ 52.11
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 N-[2-[2-(ethoxyamino)ethylsulfanyl]ethyl]-1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]pyridin-1-ium-3-carboxamide?
The IUPAC name of N-[2-[2-(ethoxyamino)ethylsulfanyl]ethyl]-1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]pyridin-1-ium-3-carboxamide (CID 20652876) is N-[2-[2-(ethoxyamino)ethylsulfanyl]ethyl]-1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-[2-[2-(ethoxyamino)ethylsulfanyl]ethyl]-1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for N-[2-[2-(ethoxyamino)ethylsulfanyl]ethyl]-1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]pyridin-1-ium-3-carboxamide is CCONCCSCCNC(=O)c1ccc[n+](CC(=O)Nc2c(C)ccc(S(=O)(=O)Nc3ccc(NNC=O)cc3)c2C)c1.
What is the InChIKey of N-[2-[2-(ethoxyamino)ethylsulfanyl]ethyl]-1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]pyridin-1-ium-3-carboxamide?
The InChIKey is GFMBOHAZDWXBAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H37N7O6S2/c1-4-42-32-14-17-43-16-13-30-29(39)23-6-5-15-36(18-23)19-27(38)33-28-21(2)7-12-26(22(28)3)44(40,41)35-25-10-8-24(9-11-25)34-31-20-37/h5-12,15,18,20,32,34-35H,4,13-14,16-17,19H2,1-3H3,(H2-,30,31,33,37,38,39)/p+1.
What are the key properties of N-[2-[2-(ethoxyamino)ethylsulfanyl]ethyl]-1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]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 has a molecular weight of 644.80 g/mol, XLogP of 2.11, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(ethoxyamino)ethylsulfanyl]ethyl]-1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 20652876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).