2-[3-[1-[3-[[6-[2,6-bis(dimethylamino)hexanoylamino]-1-hydrazinyl-1-oxohexan-2-yl]amino]-3-oxopropyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

C44H66N8O9S2 — CID 76824205

About 2-[3-[1-[3-[[6-[2,6-bis(dimethylamino)hexanoylamino]-1-hydrazinyl-1-oxohexan-2-yl]amino]-3-oxopropyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid

2-[3-[1-[3-[[6-[2,6-bis(dimethylamino)hexanoylamino]-1-hydrazinyl-1-oxohexan-2-yl]amino]-3-oxopropyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (PubChem CID 76824205) has the molecular formula C44H66N8O9S2 and a molecular weight of 915.19 g/mol. Its IUPAC name is 2-[3-[1-[3-[[6-[2,6-bis(dimethylamino)hexanoylamino]-1-hydrazinyl-1-oxohexan-2-yl]amino]-3-oxopropyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[3-[1-[3-[[6-[2,6-bis(dimethylamino)hexanoylamino]-1-hydrazinyl-1-oxohexan-2-yl]amino]-3-oxopropyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
• PubChem CID: 76824205
• Molecular Formula: C44H66N8O9S2
• Molecular Weight: 915.19 g/mol
• Exact Mass: 914.44
• IUPAC Name: 2-[3-[1-[3-[[6-[2,6-bis(dimethylamino)hexanoylamino]-1-hydrazinyl-1-oxohexan-2-yl]amino]-3-oxopropyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid
• SMILES: CCN1C(=CC=CC2=[N+](CCC(=O)NC(CCCCNC(=O)C(CCCCN(C)C)N(C)C)C(=O)NN)c3ccc(SOO[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C44H66N8O9S2/c1-10-51-35-23-21-31(63(57,58)59)29-33(35)44(4,5)38(51)18-15-19-39-43(2,3)32-28-30(62-61-60-56)20-22-36(32)52(39)27-24-40(53)47-34(41(54)48-45)16-11-13-25-46-42(55)37(50(8)9)17-12-14-26-49(6)7/h15,18-23,28-29,34,37H,10-14,16-17,24-27,45H2,1-9H3,(H4-,46,47,48,53,54,55,56,57,58,59)
• InChIKey: XSYLYPOBMPVASN-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 221.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 24
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.19
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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 2-[3-[1-[3-[[6-[2,6-bis(dimethylamino)hexanoylamino]-1-hydrazinyl-1-oxohexan-2-yl]amino]-3-oxopropyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The IUPAC name of 2-[3-[1-[3-[[6-[2,6-bis(dimethylamino)hexanoylamino]-1-hydrazinyl-1-oxohexan-2-yl]amino]-3-oxopropyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid (CID 76824205) is 2-[3-[1-[3-[[6-[2,6-bis(dimethylamino)hexanoylamino]-1-hydrazinyl-1-oxohexan-2-yl]amino]-3-oxopropyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid.

What is the SMILES notation for 2-[3-[1-[3-[[6-[2,6-bis(dimethylamino)hexanoylamino]-1-hydrazinyl-1-oxohexan-2-yl]amino]-3-oxopropyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The canonical SMILES for 2-[3-[1-[3-[[6-[2,6-bis(dimethylamino)hexanoylamino]-1-hydrazinyl-1-oxohexan-2-yl]amino]-3-oxopropyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is CCN1C(=CC=CC2=[N+](CCC(=O)NC(CCCCNC(=O)C(CCCCN(C)C)N(C)C)C(=O)NN)c3ccc(SOO[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of 2-[3-[1-[3-[[6-[2,6-bis(dimethylamino)hexanoylamino]-1-hydrazinyl-1-oxohexan-2-yl]amino]-3-oxopropyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

The InChIKey is XSYLYPOBMPVASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H66N8O9S2/c1-10-51-35-23-21-31(63(57,58)59)29-33(35)44(4,5)38(51)18-15-19-39-43(2,3)32-28-30(62-61-60-56)20-22-36(32)52(39)27-24-40(53)47-34(41(54)48-45)16-11-13-25-46-42(55)37(50(8)9)17-12-14-26-49(6)7/h15,18-23,28-29,34,37H,10-14,16-17,24-27,45H2,1-9H3,(H4-,46,47,48,53,54,55,56,57,58,59).

What are the key properties of 2-[3-[1-[3-[[6-[2,6-bis(dimethylamino)hexanoylamino]-1-hydrazinyl-1-oxohexan-2-yl]amino]-3-oxopropyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid?

2-[3-[1-[3-[[6-[2,6-bis(dimethylamino)hexanoylamino]-1-hydrazinyl-1-oxohexan-2-yl]amino]-3-oxopropyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid has a molecular weight of 915.19 g/mol, XLogP of 3.61, 24 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[3-[[6-[2,6-bis(dimethylamino)hexanoylamino]-1-hydrazinyl-1-oxohexan-2-yl]amino]-3-oxopropyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3,3-dimethylindole-5-sulfonic acid is sourced from PubChem (CID 76824205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).