(2Z)-2-[(2E,4E)-5-[3-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid

C59H59N4O14S4+ — CID 146680164

About (2Z)-2-[(2E,4E)-5-[3-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid

(2Z)-2-[(2E,4E)-5-[3-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid (PubChem CID 146680164) has the molecular formula C59H59N4O14S4+ and a molecular weight of 1176.40 g/mol. Its IUPAC name is (2Z)-2-[(2E,4E)-5-[3-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid.

Molecular Properties

• Compound Name: (2Z)-2-[(2E,4E)-5-[3-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid
• PubChem CID: 146680164
• Molecular Formula: C59H59N4O14S4+
• Molecular Weight: 1176.40 g/mol
• Exact Mass: 1175.29
• IUPAC Name: (2Z)-2-[(2E,4E)-5-[3-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid
• SMILES: CCN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)NCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C59H58N4O14S4/c1-6-61-48-28-26-43-45(33-41(78(66,67)68)35-50(43)80(72,73)74)56(48)58(2,3)52(61)21-9-7-10-22-53-59(4,5)57-46-34-42(79(69,70)71)36-51(81(75,76)77)44(46)27-29-49(57)62(53)32-16-8-11-23-54(64)60-31-30-55(65)63-37-40-19-13-12-17-38(40)24-25-39-18-14-15-20-47(39)63/h7,9-10,12-15,17-22,26-29,33-36H,6,8,11,16,23,30-32,37H2,1-5H3,(H4-,60,64,66,67,68,69,70,71,72,73,74,75,76,77)/p+1
• InChIKey: VTRGNBPOXZSARU-UHFFFAOYSA-O
• XLogP: 9.18
• TPSA: 273.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1176.40
LogP ≤ 5	9.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2E,4E)-5-[3-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid?

The IUPAC name of (2Z)-2-[(2E,4E)-5-[3-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid (CID 146680164) is (2Z)-2-[(2E,4E)-5-[3-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid.

What is the SMILES notation for (2Z)-2-[(2E,4E)-5-[3-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid?

The canonical SMILES for (2Z)-2-[(2E,4E)-5-[3-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid is CCN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)NCCC(=O)N3Cc4ccccc4C#Cc4ccccc43)c3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3C2(C)C)C(C)(C)c2c1ccc1c(S(=O)(=O)O)cc(S(=O)(=O)O)cc21.

What is the InChIKey of (2Z)-2-[(2E,4E)-5-[3-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid?

The InChIKey is VTRGNBPOXZSARU-UHFFFAOYSA-O. The full InChI is InChI=1S/C59H58N4O14S4/c1-6-61-48-28-26-43-45(33-41(78(66,67)68)35-50(43)80(72,73)74)56(48)58(2,3)52(61)21-9-7-10-22-53-59(4,5)57-46-34-42(79(69,70)71)36-51(81(75,76)77)44(46)27-29-49(57)62(53)32-16-8-11-23-54(64)60-31-30-55(65)63-37-40-19-13-12-17-38(40)24-25-39-18-14-15-20-47(39)63/h7,9-10,12-15,17-22,26-29,33-36H,6,8,11,16,23,30-32,37H2,1-5H3,(H4-,60,64,66,67,68,69,70,71,72,73,74,75,76,77)/p+1.

What are the key properties of (2Z)-2-[(2E,4E)-5-[3-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid?

(2Z)-2-[(2E,4E)-5-[3-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid has a molecular weight of 1176.40 g/mol, XLogP of 9.18, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2E,4E)-5-[3-[6-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-6-oxohexyl]-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3-ethyl-1,1-dimethylbenzo[e]indole-6,8-disulfonic acid is sourced from PubChem (CID 146680164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).