(2E)-2-[(2E,4E)-5-[3-[6-(1,5-dioxopentan-3-ylamino)-6-oxohexyl]-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,6-trimethylbenzo[e]indole-8-sulfonic acid

C48H56N3O9S2+ — CID 160588682

About (2E)-2-[(2E,4E)-5-[3-[6-(1,5-dioxopentan-3-ylamino)-6-oxohexyl]-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,6-trimethylbenzo[e]indole-8-sulfonic acid

(2E)-2-[(2E,4E)-5-[3-[6-(1,5-dioxopentan-3-ylamino)-6-oxohexyl]-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,6-trimethylbenzo[e]indole-8-sulfonic acid (PubChem CID 160588682) has the molecular formula C48H56N3O9S2+ and a molecular weight of 883.12 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-[3-[6-(1,5-dioxopentan-3-ylamino)-6-oxohexyl]-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,6-trimethylbenzo[e]indole-8-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E)-5-[3-[6-(1,5-dioxopentan-3-ylamino)-6-oxohexyl]-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,6-trimethylbenzo[e]indole-8-sulfonic acid
• PubChem CID: 160588682
• Molecular Formula: C48H56N3O9S2+
• Molecular Weight: 883.12 g/mol
• Exact Mass: 882.35
• IUPAC Name: (2E)-2-[(2E,4E)-5-[3-[6-(1,5-dioxopentan-3-ylamino)-6-oxohexyl]-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,6-trimethylbenzo[e]indole-8-sulfonic acid
• SMILES: CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NC(CC=O)CC=O)c3ccc4c(C)cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(C)cc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C48H55N3O9S2/c1-8-50-40-20-18-36-31(2)27-34(61(55,56)57)29-38(36)45(40)47(4,5)42(50)15-11-9-12-16-43-48(6,7)46-39-30-35(62(58,59)60)28-32(3)37(39)19-21-41(46)51(43)24-14-10-13-17-44(54)49-33(22-25-52)23-26-53/h9,11-12,15-16,18-21,25-30,33H,8,10,13-14,17,22-24H2,1-7H3,(H2-,49,54,55,56,57,58,59,60)/p+1
• InChIKey: NFYMWQRWQWVXFE-UHFFFAOYSA-O
• XLogP: 8.52
• TPSA: 178.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.12
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E,4E)-5-[3-[6-(1,5-dioxopentan-3-ylamino)-6-oxohexyl]-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,6-trimethylbenzo[e]indole-8-sulfonic acid?

The IUPAC name of (2E)-2-[(2E,4E)-5-[3-[6-(1,5-dioxopentan-3-ylamino)-6-oxohexyl]-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,6-trimethylbenzo[e]indole-8-sulfonic acid (CID 160588682) is (2E)-2-[(2E,4E)-5-[3-[6-(1,5-dioxopentan-3-ylamino)-6-oxohexyl]-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,6-trimethylbenzo[e]indole-8-sulfonic acid.

What is the SMILES notation for (2E)-2-[(2E,4E)-5-[3-[6-(1,5-dioxopentan-3-ylamino)-6-oxohexyl]-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,6-trimethylbenzo[e]indole-8-sulfonic acid?

The canonical SMILES for (2E)-2-[(2E,4E)-5-[3-[6-(1,5-dioxopentan-3-ylamino)-6-oxohexyl]-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,6-trimethylbenzo[e]indole-8-sulfonic acid is CCN1/C(=C/C=C/C=C/C2=[N+](CCCCCC(=O)NC(CC=O)CC=O)c3ccc4c(C)cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(C)cc(S(=O)(=O)O)cc21.

What is the InChIKey of (2E)-2-[(2E,4E)-5-[3-[6-(1,5-dioxopentan-3-ylamino)-6-oxohexyl]-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,6-trimethylbenzo[e]indole-8-sulfonic acid?

The InChIKey is NFYMWQRWQWVXFE-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H55N3O9S2/c1-8-50-40-20-18-36-31(2)27-34(61(55,56)57)29-38(36)45(40)47(4,5)42(50)15-11-9-12-16-43-48(6,7)46-39-30-35(62(58,59)60)28-32(3)37(39)19-21-41(46)51(43)24-14-10-13-17-44(54)49-33(22-25-52)23-26-53/h9,11-12,15-16,18-21,25-30,33H,8,10,13-14,17,22-24H2,1-7H3,(H2-,49,54,55,56,57,58,59,60)/p+1.

What are the key properties of (2E)-2-[(2E,4E)-5-[3-[6-(1,5-dioxopentan-3-ylamino)-6-oxohexyl]-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,6-trimethylbenzo[e]indole-8-sulfonic acid?

(2E)-2-[(2E,4E)-5-[3-[6-(1,5-dioxopentan-3-ylamino)-6-oxohexyl]-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,6-trimethylbenzo[e]indole-8-sulfonic acid has a molecular weight of 883.12 g/mol, XLogP of 8.52, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E)-5-[3-[6-(1,5-dioxopentan-3-ylamino)-6-oxohexyl]-1,1,6-trimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1,6-trimethylbenzo[e]indole-8-sulfonic acid is sourced from PubChem (CID 160588682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).