(2Z)-3-ethyl-2-[(2E,4E,6E)-7-[3-(6-hydrazinyl-6-oxohexyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-8-sulfobenzo[e]indole-6-sulfonate

C43H48N4O13S4 — CID 170900512

About (2Z)-3-ethyl-2-[(2E,4E,6E)-7-[3-(6-hydrazinyl-6-oxohexyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-8-sulfobenzo[e]indole-6-sulfonate

(2Z)-3-ethyl-2-[(2E,4E,6E)-7-[3-(6-hydrazinyl-6-oxohexyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-8-sulfobenzo[e]indole-6-sulfonate (PubChem CID 170900512) has the molecular formula C43H48N4O13S4 and a molecular weight of 957.14 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(2E,4E,6E)-7-[3-(6-hydrazinyl-6-oxohexyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-8-sulfobenzo[e]indole-6-sulfonate.

Molecular Properties

• Compound Name: (2Z)-3-ethyl-2-[(2E,4E,6E)-7-[3-(6-hydrazinyl-6-oxohexyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-8-sulfobenzo[e]indole-6-sulfonate
• PubChem CID: 170900512
• Molecular Formula: C43H48N4O13S4
• Molecular Weight: 957.14 g/mol
• Exact Mass: 956.21
• IUPAC Name: (2Z)-3-ethyl-2-[(2E,4E,6E)-7-[3-(6-hydrazinyl-6-oxohexyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-8-sulfobenzo[e]indole-6-sulfonate
• SMILES: CCN1/C(=C\C=C\C=C\C=C\C2=[N+](CCCCCC(=O)NN)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/C43H48N4O13S4/c1-6-46-33-20-18-29-31(23-27(61(49,50)51)25-35(29)63(55,56)57)40(33)42(2,3)37(46)15-11-8-7-9-12-16-38-43(4,5)41-32-24-28(62(52,53)54)26-36(64(58,59)60)30(32)19-21-34(41)47(38)22-14-10-13-17-39(48)45-44/h7-9,11-12,15-16,18-21,23-26H,6,10,13-14,17,22,44H2,1-5H3,(H4-,45,48,49,50,51,52,53,54,55,56,57,58,59,60)
• InChIKey: KDYKFYGCSQAHEP-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 281.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.14
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-2-[(2E,4E,6E)-7-[3-(6-hydrazinyl-6-oxohexyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-8-sulfobenzo[e]indole-6-sulfonate?

The IUPAC name of (2Z)-3-ethyl-2-[(2E,4E,6E)-7-[3-(6-hydrazinyl-6-oxohexyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-8-sulfobenzo[e]indole-6-sulfonate (CID 170900512) is (2Z)-3-ethyl-2-[(2E,4E,6E)-7-[3-(6-hydrazinyl-6-oxohexyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-8-sulfobenzo[e]indole-6-sulfonate.

What is the SMILES notation for (2Z)-3-ethyl-2-[(2E,4E,6E)-7-[3-(6-hydrazinyl-6-oxohexyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-8-sulfobenzo[e]indole-6-sulfonate?

The canonical SMILES for (2Z)-3-ethyl-2-[(2E,4E,6E)-7-[3-(6-hydrazinyl-6-oxohexyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-8-sulfobenzo[e]indole-6-sulfonate is CCN1/C(=C\C=C\C=C\C=C\C2=[N+](CCCCCC(=O)NN)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)-3-ethyl-2-[(2E,4E,6E)-7-[3-(6-hydrazinyl-6-oxohexyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-8-sulfobenzo[e]indole-6-sulfonate?

The InChIKey is KDYKFYGCSQAHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N4O13S4/c1-6-46-33-20-18-29-31(23-27(61(49,50)51)25-35(29)63(55,56)57)40(33)42(2,3)37(46)15-11-8-7-9-12-16-38-43(4,5)41-32-24-28(62(52,53)54)26-36(64(58,59)60)30(32)19-21-34(41)47(38)22-14-10-13-17-39(48)45-44/h7-9,11-12,15-16,18-21,23-26H,6,10,13-14,17,22,44H2,1-5H3,(H4-,45,48,49,50,51,52,53,54,55,56,57,58,59,60).

What are the key properties of (2Z)-3-ethyl-2-[(2E,4E,6E)-7-[3-(6-hydrazinyl-6-oxohexyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-8-sulfobenzo[e]indole-6-sulfonate?

(2Z)-3-ethyl-2-[(2E,4E,6E)-7-[3-(6-hydrazinyl-6-oxohexyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-8-sulfobenzo[e]indole-6-sulfonate has a molecular weight of 957.14 g/mol, XLogP of 5.93, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-ethyl-2-[(2E,4E,6E)-7-[3-(6-hydrazinyl-6-oxohexyl)-1,1-dimethyl-6,8-disulfobenzo[e]indol-3-ium-2-yl]hepta-2,4,6-trienylidene]-1,1-dimethyl-8-sulfobenzo[e]indole-6-sulfonate is sourced from PubChem (CID 170900512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).