dipotassium;(2Z)-1-[6-[3-(dimethylamino)propylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[3-(dimethylamino)propylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate

C45H67K2N6O8S2+ — CID 59109255

About dipotassium;(2Z)-1-[6-[3-(dimethylamino)propylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[3-(dimethylamino)propylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate

dipotassium;(2Z)-1-[6-[3-(dimethylamino)propylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[3-(dimethylamino)propylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate (PubChem CID 59109255) has the molecular formula C45H67K2N6O8S2+ and a molecular weight of 962.39 g/mol. Its IUPAC name is dipotassium;(2Z)-1-[6-[3-(dimethylamino)propylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[3-(dimethylamino)propylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate.

Molecular Properties

• Compound Name: dipotassium;(2Z)-1-[6-[3-(dimethylamino)propylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[3-(dimethylamino)propylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
• PubChem CID: 59109255
• Molecular Formula: C45H67K2N6O8S2+
• Molecular Weight: 962.39 g/mol
• Exact Mass: 961.37
• IUPAC Name: dipotassium;(2Z)-1-[6-[3-(dimethylamino)propylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[3-(dimethylamino)propylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
• SMILES: CN(C)CCCNC(=O)CCCCCN1/C(=C\C=C\C2=[N+](CCCCCC(=O)NCCCN(C)C)c3ccc(SOO[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.[K+].[K+]
• InChI: InChI=1S/C45H68N6O8S2.2K/c1-44(2)36-32-34(60-59-58-54)22-24-38(36)50(30-13-9-11-20-42(52)46-26-16-28-48(5)6)40(44)18-15-19-41-45(3,4)37-33-35(61(55,56)57)23-25-39(37)51(41)31-14-10-12-21-43(53)47-27-17-29-49(7)8;;/h15,18-19,22-25,32-33H,9-14,16-17,20-21,26-31H2,1-8H3,(H3-,46,47,52,53,54,55,56,57);;/q;2*+1/p-1
• InChIKey: FIWKZDYOFKHEMA-UHFFFAOYSA-M
• XLogP: -0.30
• TPSA: 169.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.39
LogP ≤ 5	-0.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;(2Z)-1-[6-[3-(dimethylamino)propylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[3-(dimethylamino)propylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate?

The IUPAC name of dipotassium;(2Z)-1-[6-[3-(dimethylamino)propylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[3-(dimethylamino)propylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate (CID 59109255) is dipotassium;(2Z)-1-[6-[3-(dimethylamino)propylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[3-(dimethylamino)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 dipotassium;(2Z)-1-[6-[3-(dimethylamino)propylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[3-(dimethylamino)propylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate?

The canonical SMILES for dipotassium;(2Z)-1-[6-[3-(dimethylamino)propylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[3-(dimethylamino)propylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate is CN(C)CCCNC(=O)CCCCCN1/C(=C\C=C\C2=[N+](CCCCCC(=O)NCCCN(C)C)c3ccc(SOO[O-])cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21.[K+].[K+].

What is the InChIKey of dipotassium;(2Z)-1-[6-[3-(dimethylamino)propylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[3-(dimethylamino)propylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate?

The InChIKey is FIWKZDYOFKHEMA-UHFFFAOYSA-M. The full InChI is InChI=1S/C45H68N6O8S2.2K/c1-44(2)36-32-34(60-59-58-54)22-24-38(36)50(30-13-9-11-20-42(52)46-26-16-28-48(5)6)40(44)18-15-19-41-45(3,4)37-33-35(61(55,56)57)23-25-39(37)51(41)31-14-10-12-21-43(53)47-27-17-29-49(7)8;;/h15,18-19,22-25,32-33H,9-14,16-17,20-21,26-31H2,1-8H3,(H3-,46,47,52,53,54,55,56,57);;/q;2*+1/p-1.

What are the key properties of dipotassium;(2Z)-1-[6-[3-(dimethylamino)propylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[3-(dimethylamino)propylamino]-6-oxohexyl]-3,3-dimethyl-5-oxidoperoxysulfanylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindole-5-sulfonate?

dipotassium;(2Z)-1-[6-[3-(dimethylamino)propylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[3-(dimethylamino)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 962.39 g/mol, XLogP of -0.30, 26 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;(2Z)-1-[6-[3-(dimethylamino)propylamino]-6-oxohexyl]-2-[(E)-3-[1-[6-[3-(dimethylamino)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 59109255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).