(2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[3-(trioxidanylsulfanyl)propyl]indol-1-ium-2-yl]-3-(3-pentylphenyl)penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid

C42H53N2O12S4+ — CID 59623589

About (2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[3-(trioxidanylsulfanyl)propyl]indol-1-ium-2-yl]-3-(3-pentylphenyl)penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid

(2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[3-(trioxidanylsulfanyl)propyl]indol-1-ium-2-yl]-3-(3-pentylphenyl)penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 59623589) has the molecular formula C42H53N2O12S4+ and a molecular weight of 906.16 g/mol. Its IUPAC name is (2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[3-(trioxidanylsulfanyl)propyl]indol-1-ium-2-yl]-3-(3-pentylphenyl)penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[3-(trioxidanylsulfanyl)propyl]indol-1-ium-2-yl]-3-(3-pentylphenyl)penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
• PubChem CID: 59623589
• Molecular Formula: C42H53N2O12S4+
• Molecular Weight: 906.16 g/mol
• Exact Mass: 905.25
• IUPAC Name: (2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[3-(trioxidanylsulfanyl)propyl]indol-1-ium-2-yl]-3-(3-pentylphenyl)penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid
• SMILES: CCCCCc1cccc(C(=C\C=C2\N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)/C=C/C2=[N+](CCCSOOO)c3ccc(SOOO)cc3C2(C)C)c1
• InChI: InChI=1S/C42H52N2O12S4/c1-6-7-8-12-30-13-9-14-32(27-30)31(15-21-39-41(2,3)35-28-33(58-56-54-46)17-19-37(35)43(39)23-10-25-57-55-53-45)16-22-40-42(4,5)36-29-34(60(50,51)52)18-20-38(36)44(40)24-11-26-59(47,48)49/h9,13-22,27-29H,6-8,10-12,23-26H2,1-5H3,(H3-,45,46,47,48,49,50,51,52)/p+1
• InChIKey: RMMQOJORFIXUBI-UHFFFAOYSA-O
• XLogP: 9.53
• TPSA: 192.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.16
LogP ≤ 5	9.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[3-(trioxidanylsulfanyl)propyl]indol-1-ium-2-yl]-3-(3-pentylphenyl)penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The IUPAC name of (2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[3-(trioxidanylsulfanyl)propyl]indol-1-ium-2-yl]-3-(3-pentylphenyl)penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid (CID 59623589) is (2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[3-(trioxidanylsulfanyl)propyl]indol-1-ium-2-yl]-3-(3-pentylphenyl)penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid.

What is the SMILES notation for (2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[3-(trioxidanylsulfanyl)propyl]indol-1-ium-2-yl]-3-(3-pentylphenyl)penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The canonical SMILES for (2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[3-(trioxidanylsulfanyl)propyl]indol-1-ium-2-yl]-3-(3-pentylphenyl)penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid is CCCCCc1cccc(C(=C\C=C2\N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)/C=C/C2=[N+](CCCSOOO)c3ccc(SOOO)cc3C2(C)C)c1.

What is the InChIKey of (2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[3-(trioxidanylsulfanyl)propyl]indol-1-ium-2-yl]-3-(3-pentylphenyl)penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

The InChIKey is RMMQOJORFIXUBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H52N2O12S4/c1-6-7-8-12-30-13-9-14-32(27-30)31(15-21-39-41(2,3)35-28-33(58-56-54-46)17-19-37(35)43(39)23-10-25-57-55-53-45)16-22-40-42(4,5)36-29-34(60(50,51)52)18-20-38(36)44(40)24-11-26-59(47,48)49/h9,13-22,27-29H,6-8,10-12,23-26H2,1-5H3,(H3-,45,46,47,48,49,50,51,52)/p+1.

What are the key properties of (2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[3-(trioxidanylsulfanyl)propyl]indol-1-ium-2-yl]-3-(3-pentylphenyl)penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid?

(2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[3-(trioxidanylsulfanyl)propyl]indol-1-ium-2-yl]-3-(3-pentylphenyl)penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 906.16 g/mol, XLogP of 9.53, 22 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-(trioxidanylsulfanyl)-1-[3-(trioxidanylsulfanyl)propyl]indol-1-ium-2-yl]-3-(3-pentylphenyl)penta-2,4-dienylidene]-3,3-dimethyl-1-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 59623589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).