(2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate

C47H69N2O16S2- — CID 121393131

About (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate

(2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate (PubChem CID 121393131) has the molecular formula C47H69N2O16S2- and a molecular weight of 982.20 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate
• PubChem CID: 121393131
• Molecular Formula: C47H69N2O16S2-
• Molecular Weight: 982.20 g/mol
• Exact Mass: 981.41
• IUPAC Name: (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate
• SMILES: CCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCOCCOCCOCCOC)C(C)(CCOCCOCCOCCOC)c2cc(S(=O)(=O)[O-])ccc21
• InChI: InChI=1S/C47H70N2O16S2/c1-6-48-41-16-14-37(66(52,53)54)35-39(41)46(2,18-21-60-27-29-64-33-31-62-25-23-58-4)43(48)11-10-12-44-47(3,19-22-61-28-30-65-34-32-63-26-24-59-5)40-36-38(67(55,56)57)15-17-42(40)49(44)20-9-7-8-13-45(50)51/h10-12,14-17,35-36H,6-9,13,18-34H2,1-5H3,(H2-,50,51,52,53,54,55,56,57)/p-1
• InChIKey: DXDBLVKOBNKFGZ-UHFFFAOYSA-M
• XLogP: 4.91
• TPSA: 231.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 35
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.20
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate?

The IUPAC name of (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate (CID 121393131) is (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate.

What is the SMILES notation for (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate?

The canonical SMILES for (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate is CCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCOCCOCCOCCOC)C(C)(CCOCCOCCOCCOC)c2cc(S(=O)(=O)[O-])ccc21.

What is the InChIKey of (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate?

The InChIKey is DXDBLVKOBNKFGZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C47H70N2O16S2/c1-6-48-41-16-14-37(66(52,53)54)35-39(41)46(2,18-21-60-27-29-64-33-31-62-25-23-58-4)43(48)11-10-12-44-47(3,19-22-61-28-30-65-34-32-63-26-24-59-5)40-36-38(67(55,56)57)15-17-42(40)49(44)20-9-7-8-13-45(50)51/h10-12,14-17,35-36H,6-9,13,18-34H2,1-5H3,(H2-,50,51,52,53,54,55,56,57)/p-1.

What are the key properties of (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate?

(2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate has a molecular weight of 982.20 g/mol, XLogP of 4.91, 35 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methyl-5-sulfonatoindol-1-ium-2-yl]prop-2-enylidene]-1-ethyl-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-3-methylindole-5-sulfonate is sourced from PubChem (CID 121393131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).