2-[5-[3,3-dimethyl-5-sulfonato-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-(4-propylphenoxy)penta-2,4-dienylidene]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indole-5-sulfonate;hydroperoxymethane

C47H67N4O9S2+ — CID 167691937

About 2-[5-[3,3-dimethyl-5-sulfonato-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-(4-propylphenoxy)penta-2,4-dienylidene]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indole-5-sulfonate;hydroperoxymethane

2-[5-[3,3-dimethyl-5-sulfonato-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-(4-propylphenoxy)penta-2,4-dienylidene]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indole-5-sulfonate;hydroperoxymethane (PubChem CID 167691937) has the molecular formula C47H67N4O9S2+ and a molecular weight of 896.21 g/mol. Its IUPAC name is 2-[5-[3,3-dimethyl-5-sulfonato-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-(4-propylphenoxy)penta-2,4-dienylidene]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indole-5-sulfonate;hydroperoxymethane.

Molecular Properties

• Compound Name: 2-[5-[3,3-dimethyl-5-sulfonato-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-(4-propylphenoxy)penta-2,4-dienylidene]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indole-5-sulfonate;hydroperoxymethane
• PubChem CID: 167691937
• Molecular Formula: C47H67N4O9S2+
• Molecular Weight: 896.21 g/mol
• Exact Mass: 895.43
• IUPAC Name: 2-[5-[3,3-dimethyl-5-sulfonato-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-(4-propylphenoxy)penta-2,4-dienylidene]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indole-5-sulfonate;hydroperoxymethane
• SMILES: CCCc1ccc(OC(C=CC2=[N+](CCC[N+](C)(C)C)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)=CC=C2N(CCC[N+](C)(C)C)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)cc1.COO
• InChI: InChI=1S/C46H63N4O7S2.CH4O2/c1-12-15-34-16-18-35(19-17-34)57-36(20-26-43-45(2,3)39-32-37(58(51,52)53)22-24-41(39)47(43)28-13-30-49(6,7)8)21-27-44-46(4,5)40-33-38(59(54,55)56)23-25-42(40)48(44)29-14-31-50(9,10)11;1-3-2/h16-27,32-33H,12-15,28-31H2,1-11H3;2H,1H3/q+1
• InChIKey: XBSAQPBUJQLZQO-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 159.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.21
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[3,3-dimethyl-5-sulfonato-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-(4-propylphenoxy)penta-2,4-dienylidene]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indole-5-sulfonate;hydroperoxymethane?

The IUPAC name of 2-[5-[3,3-dimethyl-5-sulfonato-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-(4-propylphenoxy)penta-2,4-dienylidene]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indole-5-sulfonate;hydroperoxymethane (CID 167691937) is 2-[5-[3,3-dimethyl-5-sulfonato-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-(4-propylphenoxy)penta-2,4-dienylidene]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indole-5-sulfonate;hydroperoxymethane.

What is the SMILES notation for 2-[5-[3,3-dimethyl-5-sulfonato-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-(4-propylphenoxy)penta-2,4-dienylidene]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indole-5-sulfonate;hydroperoxymethane?

The canonical SMILES for 2-[5-[3,3-dimethyl-5-sulfonato-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-(4-propylphenoxy)penta-2,4-dienylidene]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indole-5-sulfonate;hydroperoxymethane is CCCc1ccc(OC(C=CC2=[N+](CCC[N+](C)(C)C)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)=CC=C2N(CCC[N+](C)(C)C)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)cc1.COO.

What is the InChIKey of 2-[5-[3,3-dimethyl-5-sulfonato-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-(4-propylphenoxy)penta-2,4-dienylidene]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indole-5-sulfonate;hydroperoxymethane?

The InChIKey is XBSAQPBUJQLZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H63N4O7S2.CH4O2/c1-12-15-34-16-18-35(19-17-34)57-36(20-26-43-45(2,3)39-32-37(58(51,52)53)22-24-41(39)47(43)28-13-30-49(6,7)8)21-27-44-46(4,5)40-33-38(59(54,55)56)23-25-42(40)48(44)29-14-31-50(9,10)11;1-3-2/h16-27,32-33H,12-15,28-31H2,1-11H3;2H,1H3/q+1;.

What are the key properties of 2-[5-[3,3-dimethyl-5-sulfonato-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-(4-propylphenoxy)penta-2,4-dienylidene]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indole-5-sulfonate;hydroperoxymethane?

2-[5-[3,3-dimethyl-5-sulfonato-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-(4-propylphenoxy)penta-2,4-dienylidene]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indole-5-sulfonate;hydroperoxymethane has a molecular weight of 896.21 g/mol, XLogP of 7.32, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3,3-dimethyl-5-sulfonato-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-(4-propylphenoxy)penta-2,4-dienylidene]-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indole-5-sulfonate;hydroperoxymethane is sourced from PubChem (CID 167691937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).