N-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]-1-[4-[3-[[3-[[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]oxymethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-carboxamide

C57H71N13O12S2+2 — CID 20625858

IUPACN-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]-1-[4-[3-[[3-[[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]oxymethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(NNC(=O)C(=O)NCCO)cc2)c(C)c1NOCc1ccc[n+](CCCC[n+]2cccc(C(=O)Nc3c(C)ccc(S(=O)(=O)Nc4ccc(NNC(=O)C(=O)NCCCN5CCOCC5)cc4)c3C)c2)c1
InChIInChI=1S/C57H69N13O12S2/c1-39-12-22-49(83(77,78)66-47-18-14-45(15-19-47)61-63-56(75)54(73)58-24-9-30-68-31-34-81-35-32-68)41(3)51(39)60-53(72)44-11-8-29-70(37-44)27-6-5-26-69-28-7-10-43(36-69)38-82-65-52-40(2)13-23-50(42(52)4)84(79,80)67-48-20-16-46(17-21-48)62-64-57(76)55(74)59-25-33-71/h7-8,10-23,28-29,36-37,65,71H,5-6,9,24-27,30-35,38H2,1-4H3,(H7-2,58,59,60,61,62,63,64,66,67,72,73,74,75,76)/p+2
InChIKeyGDQRMZDFVYIQNX-UHFFFAOYSA-P
MW1194.41 g/mol
LogP3.21
Rot. Bonds27

About N-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]-1-[4-[3-[[3-[[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]oxymethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-carboxamide

N-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]-1-[4-[3-[[3-[[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]oxymethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-carboxamide (PubChem CID 20625858) has the molecular formula C57H71N13O12S2+2 and a molecular weight of 1194.41 g/mol. Its IUPAC name is N-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]-1-[4-[3-[[3-[[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]oxymethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-carboxamide.

Molecular Properties

Compound NameN-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]-1-[4-[3-[[3-[[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]oxymethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-carboxamide
PubChem CID20625858
Molecular FormulaC57H71N13O12S2+2
Molecular Weight1194.41 g/mol
Exact Mass1193.48
IUPAC NameN-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]-1-[4-[3-[[3-[[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]oxymethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-carboxamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(NNC(=O)C(=O)NCCO)cc2)c(C)c1NOCc1ccc[n+](CCCC[n+]2cccc(C(=O)Nc3c(C)ccc(S(=O)(=O)Nc4ccc(NNC(=O)C(=O)NCCCN5CCOCC5)cc4)c3C)c2)c1
InChIInChI=1S/C57H69N13O12S2/c1-39-12-22-49(83(77,78)66-47-18-14-45(15-19-47)61-63-56(75)54(73)58-24-9-30-68-31-34-81-35-32-68)41(3)51(39)60-53(72)44-11-8-29-70(37-44)27-6-5-26-69-28-7-10-43(36-69)38-82-65-52-40(2)13-23-50(42(52)4)84(79,80)67-48-20-16-46(17-21-48)62-64-57(76)55(74)59-25-33-71/h7-8,10-23,28-29,36-37,65,71H,5-6,9,24-27,30-35,38H2,1-4H3,(H7-2,58,59,60,61,62,63,64,66,67,72,73,74,75,76)/p+2
InChIKeyGDQRMZDFVYIQNX-UHFFFAOYSA-P
XLogP3.21
TPSA323.62 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds27
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001194.41
LogP ≤ 53.21
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

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 N-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]-1-[4-[3-[[3-[[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]oxymethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]-1-[4-[3-[[3-[[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]oxymethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-carboxamide?
The IUPAC name of N-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]-1-[4-[3-[[3-[[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]oxymethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-carboxamide (CID 20625858) is N-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]-1-[4-[3-[[3-[[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]oxymethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-carboxamide.
What is the SMILES notation for N-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]-1-[4-[3-[[3-[[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]oxymethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-carboxamide?
The canonical SMILES for N-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]-1-[4-[3-[[3-[[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]oxymethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-carboxamide is Cc1ccc(S(=O)(=O)Nc2ccc(NNC(=O)C(=O)NCCO)cc2)c(C)c1NOCc1ccc[n+](CCCC[n+]2cccc(C(=O)Nc3c(C)ccc(S(=O)(=O)Nc4ccc(NNC(=O)C(=O)NCCCN5CCOCC5)cc4)c3C)c2)c1.
What is the InChIKey of N-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]-1-[4-[3-[[3-[[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]oxymethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-carboxamide?
The InChIKey is GDQRMZDFVYIQNX-UHFFFAOYSA-P. The full InChI is InChI=1S/C57H69N13O12S2/c1-39-12-22-49(83(77,78)66-47-18-14-45(15-19-47)61-63-56(75)54(73)58-24-9-30-68-31-34-81-35-32-68)41(3)51(39)60-53(72)44-11-8-29-70(37-44)27-6-5-26-69-28-7-10-43(36-69)38-82-65-52-40(2)13-23-50(42(52)4)84(79,80)67-48-20-16-46(17-21-48)62-64-57(76)55(74)59-25-33-71/h7-8,10-23,28-29,36-37,65,71H,5-6,9,24-27,30-35,38H2,1-4H3,(H7-2,58,59,60,61,62,63,64,66,67,72,73,74,75,76)/p+2.
What are the key properties of N-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]-1-[4-[3-[[3-[[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]oxymethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-carboxamide?
N-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]-1-[4-[3-[[3-[[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]oxymethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-carboxamide has a molecular weight of 1194.41 g/mol, XLogP of 3.21, 27 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-dimethyl-3-[[4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]-1-[4-[3-[[3-[[4-[2-[2-(2-hydroxyethylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]-2,6-dimethylanilino]oxymethyl]pyridin-1-ium-1-yl]butyl]pyridin-1-ium-3-carboxamide is sourced from PubChem (CID 20625858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).