(2E)-2-[(2E)-2-[2-[3-[butyl(dimethyl)azaniumyl]propoxy]-3-[(E)-2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonate

C45H63N3O9S2 — CID 155766355

About (2E)-2-[(2E)-2-[2-[3-[butyl(dimethyl)azaniumyl]propoxy]-3-[(E)-2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonate

(2E)-2-[(2E)-2-[2-[3-[butyl(dimethyl)azaniumyl]propoxy]-3-[(E)-2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonate (PubChem CID 155766355) has the molecular formula C45H63N3O9S2 and a molecular weight of 854.14 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[2-[3-[butyl(dimethyl)azaniumyl]propoxy]-3-[(E)-2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(2E)-2-[2-[3-[butyl(dimethyl)azaniumyl]propoxy]-3-[(E)-2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonate
• PubChem CID: 155766355
• Molecular Formula: C45H63N3O9S2
• Molecular Weight: 854.14 g/mol
• Exact Mass: 853.40
• IUPAC Name: (2E)-2-[(2E)-2-[2-[3-[butyl(dimethyl)azaniumyl]propoxy]-3-[(E)-2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonate
• SMILES: CCCC[N+](C)(C)CCCOC1=C(/C=C/C2=[N+](CCOC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)CCC/C1=C\C=C1\N(CCOC)c2ccc(S(=O)(=O)[O-])cc2C1(C)C
• InChI: InChI=1S/C45H63N3O9S2/c1-10-11-26-48(6,7)27-13-28-57-43-33(16-22-41-44(2,3)37-31-35(58(49,50)51)18-20-39(37)46(41)24-29-55-8)14-12-15-34(43)17-23-42-45(4,5)38-32-36(59(52,53)54)19-21-40(38)47(42)25-30-56-9/h16-23,31-32H,10-15,24-30H2,1-9H3
• InChIKey: HCTLVBHGXOPOJZ-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 148.34 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.14
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (2E)-2-[(2E)-2-[2-[3-[butyl(dimethyl)azaniumyl]propoxy]-3-[(E)-2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonate?

The IUPAC name of (2E)-2-[(2E)-2-[2-[3-[butyl(dimethyl)azaniumyl]propoxy]-3-[(E)-2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonate (CID 155766355) is (2E)-2-[(2E)-2-[2-[3-[butyl(dimethyl)azaniumyl]propoxy]-3-[(E)-2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonate.

What is the SMILES notation for (2E)-2-[(2E)-2-[2-[3-[butyl(dimethyl)azaniumyl]propoxy]-3-[(E)-2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonate?

The canonical SMILES for (2E)-2-[(2E)-2-[2-[3-[butyl(dimethyl)azaniumyl]propoxy]-3-[(E)-2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonate is CCCC[N+](C)(C)CCCOC1=C(/C=C/C2=[N+](CCOC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)CCC/C1=C\C=C1\N(CCOC)c2ccc(S(=O)(=O)[O-])cc2C1(C)C.

What is the InChIKey of (2E)-2-[(2E)-2-[2-[3-[butyl(dimethyl)azaniumyl]propoxy]-3-[(E)-2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonate?

The InChIKey is HCTLVBHGXOPOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H63N3O9S2/c1-10-11-26-48(6,7)27-13-28-57-43-33(16-22-41-44(2,3)37-31-35(58(49,50)51)18-20-39(37)46(41)24-29-55-8)14-12-15-34(43)17-23-42-45(4,5)38-32-36(59(52,53)54)19-21-40(38)47(42)25-30-56-9/h16-23,31-32H,10-15,24-30H2,1-9H3.

What are the key properties of (2E)-2-[(2E)-2-[2-[3-[butyl(dimethyl)azaniumyl]propoxy]-3-[(E)-2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonate?

(2E)-2-[(2E)-2-[2-[3-[butyl(dimethyl)azaniumyl]propoxy]-3-[(E)-2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonate has a molecular weight of 854.14 g/mol, XLogP of 7.05, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E)-2-[2-[3-[butyl(dimethyl)azaniumyl]propoxy]-3-[(E)-2-[1-(2-methoxyethyl)-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-(2-methoxyethyl)-3,3-dimethylindole-5-sulfonate is sourced from PubChem (CID 155766355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).