(2Z)-2-[(2E,4E)-5-[3,3-dimethyl-1-[6-[[4-[6-(3-morpholin-4-ylpropyliminomethylideneamino)hexoxy]-4-oxobutyl]amino]-6-oxohexyl]-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

C51H73N6O10S2+ — CID 59060436

About (2Z)-2-[(2E,4E)-5-[3,3-dimethyl-1-[6-[[4-[6-(3-morpholin-4-ylpropyliminomethylideneamino)hexoxy]-4-oxobutyl]amino]-6-oxohexyl]-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

(2Z)-2-[(2E,4E)-5-[3,3-dimethyl-1-[6-[[4-[6-(3-morpholin-4-ylpropyliminomethylideneamino)hexoxy]-4-oxobutyl]amino]-6-oxohexyl]-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (PubChem CID 59060436) has the molecular formula C51H73N6O10S2+ and a molecular weight of 994.31 g/mol. Its IUPAC name is (2Z)-2-[(2E,4E)-5-[3,3-dimethyl-1-[6-[[4-[6-(3-morpholin-4-ylpropyliminomethylideneamino)hexoxy]-4-oxobutyl]amino]-6-oxohexyl]-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2Z)-2-[(2E,4E)-5-[3,3-dimethyl-1-[6-[[4-[6-(3-morpholin-4-ylpropyliminomethylideneamino)hexoxy]-4-oxobutyl]amino]-6-oxohexyl]-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 59060436
• Molecular Formula: C51H73N6O10S2+
• Molecular Weight: 994.31 g/mol
• Exact Mass: 993.48
• IUPAC Name: (2Z)-2-[(2E,4E)-5-[3,3-dimethyl-1-[6-[[4-[6-(3-morpholin-4-ylpropyliminomethylideneamino)hexoxy]-4-oxobutyl]amino]-6-oxohexyl]-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
• SMILES: CCN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)NCCCC(=O)OCCCCCCN=C=NCCCN3CCOCC3)c3ccc(SOOO)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C51H72N6O10S2/c1-6-56-44-26-24-41(69(61,62)63)38-43(44)51(4,5)46(56)19-11-9-12-20-47-50(2,3)42-37-40(68-67-66-60)23-25-45(42)57(47)31-15-10-13-21-48(58)54-29-17-22-49(59)65-34-16-8-7-14-27-52-39-53-28-18-30-55-32-35-64-36-33-55/h9,11-12,19-20,23-26,37-38H,6-8,10,13-18,21-22,27-36H2,1-5H3,(H2-,54,58,60,61,62,63)/p+1
• InChIKey: XCRONKXPKKJQSV-UHFFFAOYSA-O
• XLogP: 9.01
• TPSA: 191.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	994.31
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2E,4E)-5-[3,3-dimethyl-1-[6-[[4-[6-(3-morpholin-4-ylpropyliminomethylideneamino)hexoxy]-4-oxobutyl]amino]-6-oxohexyl]-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of (2Z)-2-[(2E,4E)-5-[3,3-dimethyl-1-[6-[[4-[6-(3-morpholin-4-ylpropyliminomethylideneamino)hexoxy]-4-oxobutyl]amino]-6-oxohexyl]-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (CID 59060436) is (2Z)-2-[(2E,4E)-5-[3,3-dimethyl-1-[6-[[4-[6-(3-morpholin-4-ylpropyliminomethylideneamino)hexoxy]-4-oxobutyl]amino]-6-oxohexyl]-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for (2Z)-2-[(2E,4E)-5-[3,3-dimethyl-1-[6-[[4-[6-(3-morpholin-4-ylpropyliminomethylideneamino)hexoxy]-4-oxobutyl]amino]-6-oxohexyl]-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for (2Z)-2-[(2E,4E)-5-[3,3-dimethyl-1-[6-[[4-[6-(3-morpholin-4-ylpropyliminomethylideneamino)hexoxy]-4-oxobutyl]amino]-6-oxohexyl]-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is CCN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)NCCCC(=O)OCCCCCCN=C=NCCCN3CCOCC3)c3ccc(SOOO)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of (2Z)-2-[(2E,4E)-5-[3,3-dimethyl-1-[6-[[4-[6-(3-morpholin-4-ylpropyliminomethylideneamino)hexoxy]-4-oxobutyl]amino]-6-oxohexyl]-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is XCRONKXPKKJQSV-UHFFFAOYSA-O. The full InChI is InChI=1S/C51H72N6O10S2/c1-6-56-44-26-24-41(69(61,62)63)38-43(44)51(4,5)46(56)19-11-9-12-20-47-50(2,3)42-37-40(68-67-66-60)23-25-45(42)57(47)31-15-10-13-21-48(58)54-29-17-22-49(59)65-34-16-8-7-14-27-52-39-53-28-18-30-55-32-35-64-36-33-55/h9,11-12,19-20,23-26,37-38H,6-8,10,13-18,21-22,27-36H2,1-5H3,(H2-,54,58,60,61,62,63)/p+1.

What are the key properties of (2Z)-2-[(2E,4E)-5-[3,3-dimethyl-1-[6-[[4-[6-(3-morpholin-4-ylpropyliminomethylideneamino)hexoxy]-4-oxobutyl]amino]-6-oxohexyl]-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

(2Z)-2-[(2E,4E)-5-[3,3-dimethyl-1-[6-[[4-[6-(3-morpholin-4-ylpropyliminomethylideneamino)hexoxy]-4-oxobutyl]amino]-6-oxohexyl]-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 994.31 g/mol, XLogP of 9.01, 29 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2E,4E)-5-[3,3-dimethyl-1-[6-[[4-[6-(3-morpholin-4-ylpropyliminomethylideneamino)hexoxy]-4-oxobutyl]amino]-6-oxohexyl]-5-(trioxidanylsulfanyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 59060436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).