[3-[4-[[1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]butylcarbamoyl]pyridin-1-ium-1-yl]methoxymethylidene-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]azanium

C64H82N16O16S2+4 — CID 25084547

About [3-[4-[[1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]butylcarbamoyl]pyridin-1-ium-1-yl]methoxymethylidene-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]azanium

[3-[4-[[1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]butylcarbamoyl]pyridin-1-ium-1-yl]methoxymethylidene-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]azanium (PubChem CID 25084547) has the molecular formula C64H82N16O16S2+4 and a molecular weight of 1395.59 g/mol. Its IUPAC name is [3-[4-[[1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]butylcarbamoyl]pyridin-1-ium-1-yl]methoxymethylidene-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]azanium.

Molecular Properties

• Compound Name: [3-[4-[[1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]butylcarbamoyl]pyridin-1-ium-1-yl]methoxymethylidene-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]azanium
• PubChem CID: 25084547
• Molecular Formula: C64H82N16O16S2+4
• Molecular Weight: 1395.59 g/mol
• Exact Mass: 1394.55
• IUPAC Name: [3-[4-[[1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]butylcarbamoyl]pyridin-1-ium-1-yl]methoxymethylidene-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]azanium
• SMILES: COc1cc(NS(=O)(=O)c2cccc(NC(=O)[CH+][n+]3cccc(CONCCCCNC(=O)c4ccc[n+](CO/C=[NH+]/c5cccc(S(=O)(=O)Nc6ccc(NNC(=O)C(=O)NCCCN7CCOCC7)c(OC)c6)c5)c4)c3)c2)ccc1NNC(=O)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C64H78N16O16S2/c1-91-57-39-51(17-19-55(57)71-73-63(85)61(83)66-22-9-27-77-29-33-93-34-30-77)75-97(87,88)53-15-5-13-49(37-53)68-45-95-46-80-26-8-12-48(42-80)60(82)65-21-3-4-24-69-96-44-47-11-7-25-79(41-47)43-59(81)70-50-14-6-16-54(38-50)98(89,90)76-52-18-20-56(58(40-52)92-2)72-74-64(86)62(84)67-23-10-28-78-31-35-94-36-32-78/h5-8,11-20,25-26,37-43,45,69H,3-4,9-10,21-24,27-36,44,46H2,1-2H3,(H7-3,65,66,67,70,71,72,73,74,75,76,81,82,83,84,85,86)/p+4/b68-45+
• InChIKey: LMOSYVDUGPLBBJ-KZKAORRESA-R
• XLogP: -0.26
• TPSA: 386.62 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 36
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1395.59
LogP ≤ 5	-0.26
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]butylcarbamoyl]pyridin-1-ium-1-yl]methoxymethylidene-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]azanium?

The IUPAC name of [3-[4-[[1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]butylcarbamoyl]pyridin-1-ium-1-yl]methoxymethylidene-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]azanium (CID 25084547) is [3-[4-[[1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]butylcarbamoyl]pyridin-1-ium-1-yl]methoxymethylidene-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]azanium.

What is the SMILES notation for [3-[4-[[1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]butylcarbamoyl]pyridin-1-ium-1-yl]methoxymethylidene-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]azanium?

The canonical SMILES for [3-[4-[[1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]butylcarbamoyl]pyridin-1-ium-1-yl]methoxymethylidene-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]azanium is COc1cc(NS(=O)(=O)c2cccc(NC(=O)[CH+][n+]3cccc(CONCCCCNC(=O)c4ccc[n+](CO/C=[NH+]/c5cccc(S(=O)(=O)Nc6ccc(NNC(=O)C(=O)NCCCN7CCOCC7)c(OC)c6)c5)c4)c3)c2)ccc1NNC(=O)C(=O)NCCCN1CCOCC1.

What is the InChIKey of [3-[4-[[1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]butylcarbamoyl]pyridin-1-ium-1-yl]methoxymethylidene-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]azanium?

The InChIKey is LMOSYVDUGPLBBJ-KZKAORRESA-R. The full InChI is InChI=1S/C64H78N16O16S2/c1-91-57-39-51(17-19-55(57)71-73-63(85)61(83)66-22-9-27-77-29-33-93-34-30-77)75-97(87,88)53-15-5-13-49(37-53)68-45-95-46-80-26-8-12-48(42-80)60(82)65-21-3-4-24-69-96-44-47-11-7-25-79(41-47)43-59(81)70-50-14-6-16-54(38-50)98(89,90)76-52-18-20-56(58(40-52)92-2)72-74-64(86)62(84)67-23-10-28-78-31-35-94-36-32-78/h5-8,11-20,25-26,37-43,45,69H,3-4,9-10,21-24,27-36,44,46H2,1-2H3,(H7-3,65,66,67,70,71,72,73,74,75,76,81,82,83,84,85,86)/p+4/b68-45+.

What are the key properties of [3-[4-[[1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]butylcarbamoyl]pyridin-1-ium-1-yl]methoxymethylidene-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]azanium?

[3-[4-[[1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]butylcarbamoyl]pyridin-1-ium-1-yl]methoxymethylidene-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]azanium has a molecular weight of 1395.59 g/mol, XLogP of -0.26, 36 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[[1-[2-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]anilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]butylcarbamoyl]pyridin-1-ium-1-yl]methoxymethylidene-[3-[[3-methoxy-4-[2-[2-(3-morpholin-4-ylpropylamino)-2-oxoacetyl]hydrazinyl]phenyl]sulfamoyl]phenyl]azanium is sourced from PubChem (CID 25084547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).