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

C46H66N2O18S3-2 — CID 140616163

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

(2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-(2-methoxyethyl)-3-methylindole-5-sulfonate (PubChem CID 140616163) has the molecular formula C46H66N2O18S3-2 and a molecular weight of 1031.23 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-(2-methoxyethyl)-3-methylindole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-(2-methoxyethyl)-3-methylindole-5-sulfonate
• PubChem CID: 140616163
• Molecular Formula: C46H66N2O18S3-2
• Molecular Weight: 1031.23 g/mol
• Exact Mass: 1030.35
• IUPAC Name: (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-(2-methoxyethyl)-3-methylindole-5-sulfonate
• SMILES: COCCOCCOCCOCCOCCOCCC1(C)/C(=C\C=C\C2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCCS(=O)(=O)[O-])N(CCOC)c2ccc(S(=O)(=O)[O-])cc21
• InChI: InChI=1S/C46H68N2O18S3/c1-45(17-9-33-67(51,52)53)38-34-36(68(54,55)56)13-15-40(38)47(19-7-5-6-12-44(49)50)42(45)10-8-11-43-46(2,39-35-37(69(57,58)59)14-16-41(39)48(43)20-22-60-3)18-21-62-25-26-64-29-30-66-32-31-65-28-27-63-24-23-61-4/h8,10-11,13-16,34-35H,5-7,9,12,17-33H2,1-4H3,(H3-,49,50,51,52,53,54,55,56,57,58,59)/p-2
• InChIKey: QDZXJADDCLGOCU-UHFFFAOYSA-L
• XLogP: 3.81
• TPSA: 279.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 35
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1031.23
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

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-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-(2-methoxyethyl)-3-methylindole-5-sulfonate?

The IUPAC name of (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-(2-methoxyethyl)-3-methylindole-5-sulfonate (CID 140616163) is (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-(2-methoxyethyl)-3-methylindole-5-sulfonate.

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

The canonical SMILES for (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-(2-methoxyethyl)-3-methylindole-5-sulfonate is COCCOCCOCCOCCOCCOCCC1(C)/C(=C\C=C\C2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)CCCS(=O)(=O)[O-])N(CCOC)c2ccc(S(=O)(=O)[O-])cc21.

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

The InChIKey is QDZXJADDCLGOCU-UHFFFAOYSA-L. The full InChI is InChI=1S/C46H68N2O18S3/c1-45(17-9-33-67(51,52)53)38-34-36(68(54,55)56)13-15-40(38)47(19-7-5-6-12-44(49)50)42(45)10-8-11-43-46(2,39-35-37(69(57,58)59)14-16-41(39)48(43)20-22-60-3)18-21-62-25-26-64-29-30-66-32-31-65-28-27-63-24-23-61-4/h8,10-11,13-16,34-35H,5-7,9,12,17-33H2,1-4H3,(H3-,49,50,51,52,53,54,55,56,57,58,59)/p-2.

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

(2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-(2-methoxyethyl)-3-methylindole-5-sulfonate has a molecular weight of 1031.23 g/mol, XLogP of 3.81, 35 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-[1-(5-carboxypentyl)-3-methyl-5-sulfonato-3-(3-sulfonatopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-1-(2-methoxyethyl)-3-methylindole-5-sulfonate is sourced from PubChem (CID 140616163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).