3-[(2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-pyridin-4-ylpenta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium

C42H58N5O6S2+3 — CID 122534741

About 3-[(2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-pyridin-4-ylpenta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium

3-[(2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-pyridin-4-ylpenta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium (PubChem CID 122534741) has the molecular formula C42H58N5O6S2+3 and a molecular weight of 793.09 g/mol. Its IUPAC name is 3-[(2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-pyridin-4-ylpenta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-pyridin-4-ylpenta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium
• PubChem CID: 122534741
• Molecular Formula: C42H58N5O6S2+3
• Molecular Weight: 793.09 g/mol
• Exact Mass: 792.38
• IUPAC Name: 3-[(2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-pyridin-4-ylpenta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium
• SMILES: CC1(C)C(/C=C/C(=C/C=C2/N(CCC[N+](C)(C)C)c3ccc(S(=O)(=O)O)cc3C2(C)C)c2ccncc2)=[N+](CCC[N+](C)(C)C)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C42H56N5O6S2/c1-41(2)35-29-33(54(48,49)50)15-17-37(35)44(25-11-27-46(5,6)7)39(41)19-13-31(32-21-23-43-24-22-32)14-20-40-42(3,4)36-30-34(55(51,52)53)16-18-38(36)45(40)26-12-28-47(8,9)10/h13-24,29-30H,11-12,25-28H2,1-10H3/q+1/p+2
• InChIKey: HVMXUTDRHMXDNR-UHFFFAOYSA-P
• XLogP: 6.47
• TPSA: 127.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.09
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-pyridin-4-ylpenta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium?

The IUPAC name of 3-[(2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-pyridin-4-ylpenta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium (CID 122534741) is 3-[(2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-pyridin-4-ylpenta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium.

What is the SMILES notation for 3-[(2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-pyridin-4-ylpenta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium?

The canonical SMILES for 3-[(2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-pyridin-4-ylpenta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium is CC1(C)C(/C=C/C(=C/C=C2/N(CCC[N+](C)(C)C)c3ccc(S(=O)(=O)O)cc3C2(C)C)c2ccncc2)=[N+](CCC[N+](C)(C)C)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 3-[(2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-pyridin-4-ylpenta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium?

The InChIKey is HVMXUTDRHMXDNR-UHFFFAOYSA-P. The full InChI is InChI=1S/C42H56N5O6S2/c1-41(2)35-29-33(54(48,49)50)15-17-37(35)44(25-11-27-46(5,6)7)39(41)19-13-31(32-21-23-43-24-22-32)14-20-40-42(3,4)36-30-34(55(51,52)53)16-18-38(36)45(40)26-12-28-47(8,9)10/h13-24,29-30H,11-12,25-28H2,1-10H3/q+1/p+2.

What are the key properties of 3-[(2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-pyridin-4-ylpenta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium?

3-[(2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-pyridin-4-ylpenta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium has a molecular weight of 793.09 g/mol, XLogP of 6.47, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(2Z,4E)-5-[3,3-dimethyl-5-sulfo-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]-3-pyridin-4-ylpenta-2,4-dienylidene]-3,3-dimethyl-5-sulfoindol-1-yl]propyl-trimethylazanium is sourced from PubChem (CID 122534741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).