1-[2-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-N-[6-(pyridin-3-ylmethoxyamino)hexyl]pyridin-1-ium-3-carboxamide

C43H57N10O8S+ — CID 20591438

IUPAC1-[2-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-N-[6-(pyridin-3-ylmethoxyamino)hexyl]pyridin-1-ium-3-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(NNC(=O)C(=O)NCCCN3CCOCC3)cc2)c(C)c1NC(=O)C[n+]1cccc(C(=O)NCCCCCCNOCc2cccnc2)c1
InChIInChI=1S/C43H56N10O8S/c1-32-12-17-38(62(58,59)51-37-15-13-36(14-16-37)49-50-43(57)42(56)46-20-9-23-52-24-26-60-27-25-52)33(2)40(32)48-39(54)30-53-22-8-11-35(29-53)41(55)45-19-5-3-4-6-21-47-61-31-34-10-7-18-44-28-34/h7-8,10-18,22,28-29,47H,3-6,9,19-21,23-27,30-31H2,1-2H3,(H5-,45,46,48,49,50,51,54,55,56,57)/p+1
InChIKeyXYSPUADSRURODY-UHFFFAOYSA-O
MW874.06 g/mol
LogP2.72
Rot. Bonds23

About 1-[2-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-N-[6-(pyridin-3-ylmethoxyamino)hexyl]pyridin-1-ium-3-carboxamide

1-[2-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-N-[6-(pyridin-3-ylmethoxyamino)hexyl]pyridin-1-ium-3-carboxamide (PubChem CID 20591438) has the molecular formula C43H57N10O8S+ and a molecular weight of 874.06 g/mol. Its IUPAC name is 1-[2-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-N-[6-(pyridin-3-ylmethoxyamino)hexyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[2-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-N-[6-(pyridin-3-ylmethoxyamino)hexyl]pyridin-1-ium-3-carboxamide
PubChem CID20591438
Molecular FormulaC43H57N10O8S+
Molecular Weight874.06 g/mol
Exact Mass873.41
IUPAC Name1-[2-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-N-[6-(pyridin-3-ylmethoxyamino)hexyl]pyridin-1-ium-3-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(NNC(=O)C(=O)NCCCN3CCOCC3)cc2)c(C)c1NC(=O)C[n+]1cccc(C(=O)NCCCCCCNOCc2cccnc2)c1
InChIInChI=1S/C43H56N10O8S/c1-32-12-17-38(62(58,59)51-37-15-13-36(14-16-37)49-50-43(57)42(56)46-20-9-23-52-24-26-60-27-25-52)33(2)40(32)48-39(54)30-53-22-8-11-35(29-53)41(55)45-19-5-3-4-6-21-47-61-31-34-10-7-18-44-28-34/h7-8,10-18,22,28-29,47H,3-6,9,19-21,23-27,30-31H2,1-2H3,(H5-,45,46,48,49,50,51,54,55,56,57)/p+1
InChIKeyXYSPUADSRURODY-UHFFFAOYSA-O
XLogP2.72
TPSA225.10 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500874.06
LogP ≤ 52.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[2-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-N-[6-(pyridin-3-ylmethoxyamino)hexyl]pyridin-1-ium-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-N-[6-(pyridin-3-ylmethoxyamino)hexyl]pyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[2-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-N-[6-(pyridin-3-ylmethoxyamino)hexyl]pyridin-1-ium-3-carboxamide (CID 20591438) is 1-[2-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-N-[6-(pyridin-3-ylmethoxyamino)hexyl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[2-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-N-[6-(pyridin-3-ylmethoxyamino)hexyl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[2-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-N-[6-(pyridin-3-ylmethoxyamino)hexyl]pyridin-1-ium-3-carboxamide is Cc1ccc(S(=O)(=O)Nc2ccc(NNC(=O)C(=O)NCCCN3CCOCC3)cc2)c(C)c1NC(=O)C[n+]1cccc(C(=O)NCCCCCCNOCc2cccnc2)c1.
What is the InChIKey of 1-[2-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-N-[6-(pyridin-3-ylmethoxyamino)hexyl]pyridin-1-ium-3-carboxamide?
The InChIKey is XYSPUADSRURODY-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H56N10O8S/c1-32-12-17-38(62(58,59)51-37-15-13-36(14-16-37)49-50-43(57)42(56)46-20-9-23-52-24-26-60-27-25-52)33(2)40(32)48-39(54)30-53-22-8-11-35(29-53)41(55)45-19-5-3-4-6-21-47-61-31-34-10-7-18-44-28-34/h7-8,10-18,22,28-29,47H,3-6,9,19-21,23-27,30-31H2,1-2H3,(H5-,45,46,48,49,50,51,54,55,56,57)/p+1.
What are the key properties of 1-[2-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-N-[6-(pyridin-3-ylmethoxyamino)hexyl]pyridin-1-ium-3-carboxamide?
1-[2-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-N-[6-(pyridin-3-ylmethoxyamino)hexyl]pyridin-1-ium-3-carboxamide has a molecular weight of 874.06 g/mol, XLogP of 2.72, 23 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]-N-[6-(pyridin-3-ylmethoxyamino)hexyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 20591438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).