1-ethyl-2-[3-[1-[6-[3-[3-[(4-hydrazinyl-4-oxobutyl)-methylamino]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate

C44H67N7O8S2 — CID 76824203

About 1-ethyl-2-[3-[1-[6-[3-[3-[(4-hydrazinyl-4-oxobutyl)-methylamino]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate

1-ethyl-2-[3-[1-[6-[3-[3-[(4-hydrazinyl-4-oxobutyl)-methylamino]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate (PubChem CID 76824203) has the molecular formula C44H67N7O8S2 and a molecular weight of 886.19 g/mol. Its IUPAC name is 1-ethyl-2-[3-[1-[6-[3-[3-[(4-hydrazinyl-4-oxobutyl)-methylamino]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate.

Molecular Properties

• Compound Name: 1-ethyl-2-[3-[1-[6-[3-[3-[(4-hydrazinyl-4-oxobutyl)-methylamino]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
• PubChem CID: 76824203
• Molecular Formula: C44H67N7O8S2
• Molecular Weight: 886.19 g/mol
• Exact Mass: 885.45
• IUPAC Name: 1-ethyl-2-[3-[1-[6-[3-[3-[(4-hydrazinyl-4-oxobutyl)-methylamino]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
• SMILES: CCN1C(=CC=CC2=[N+](CCCCCC(=O)NCCC[N+](C)(C)CCCN(C)CCCC(=O)NN)c3ccc(SOO[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21
• InChI: InChI=1S/C44H67N7O8S2/c1-9-49-37-24-22-34(61(55,56)57)32-36(37)44(4,5)39(49)17-13-18-40-43(2,3)35-31-33(60-59-58-54)21-23-38(35)50(40)28-12-10-11-19-41(52)46-25-15-29-51(7,8)30-16-27-48(6)26-14-20-42(53)47-45/h13,17-18,21-24,31-32H,9-12,14-16,19-20,25-30,45H2,1-8H3,(H2-2,46,47,52,53,54,55,56,57)
• InChIKey: ZLCHCKIPTYFIBC-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 192.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.19
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-[1-[6-[3-[3-[(4-hydrazinyl-4-oxobutyl)-methylamino]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate?

The IUPAC name of 1-ethyl-2-[3-[1-[6-[3-[3-[(4-hydrazinyl-4-oxobutyl)-methylamino]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate (CID 76824203) is 1-ethyl-2-[3-[1-[6-[3-[3-[(4-hydrazinyl-4-oxobutyl)-methylamino]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate.

What is the SMILES notation for 1-ethyl-2-[3-[1-[6-[3-[3-[(4-hydrazinyl-4-oxobutyl)-methylamino]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate?

The canonical SMILES for 1-ethyl-2-[3-[1-[6-[3-[3-[(4-hydrazinyl-4-oxobutyl)-methylamino]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate is CCN1C(=CC=CC2=[N+](CCCCCC(=O)NCCC[N+](C)(C)CCCN(C)CCCC(=O)NN)c3ccc(SOO[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.

What is the InChIKey of 1-ethyl-2-[3-[1-[6-[3-[3-[(4-hydrazinyl-4-oxobutyl)-methylamino]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate?

The InChIKey is ZLCHCKIPTYFIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H67N7O8S2/c1-9-49-37-24-22-34(61(55,56)57)32-36(37)44(4,5)39(49)17-13-18-40-43(2,3)35-31-33(60-59-58-54)21-23-38(35)50(40)28-12-10-11-19-41(52)46-25-15-29-51(7,8)30-16-27-48(6)26-14-20-42(53)47-45/h13,17-18,21-24,31-32H,9-12,14-16,19-20,25-30,45H2,1-8H3,(H2-2,46,47,52,53,54,55,56,57).

What are the key properties of 1-ethyl-2-[3-[1-[6-[3-[3-[(4-hydrazinyl-4-oxobutyl)-methylamino]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate?

1-ethyl-2-[3-[1-[6-[3-[3-[(4-hydrazinyl-4-oxobutyl)-methylamino]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate has a molecular weight of 886.19 g/mol, XLogP of 4.69, 25 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[3-[1-[6-[3-[3-[(4-hydrazinyl-4-oxobutyl)-methylamino]propyl-dimethylazaniumyl]propylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate is sourced from PubChem (CID 76824203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).