6-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-sulfoindol-1-yl]hexanoic acid

C46H69N2O18S3+ — CID 123507391

About 6-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-sulfoindol-1-yl]hexanoic acid

6-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-sulfoindol-1-yl]hexanoic acid (PubChem CID 123507391) has the molecular formula C46H69N2O18S3+ and a molecular weight of 1034.25 g/mol. Its IUPAC name is 6-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-sulfoindol-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-sulfoindol-1-yl]hexanoic acid
• PubChem CID: 123507391
• Molecular Formula: C46H69N2O18S3+
• Molecular Weight: 1034.25 g/mol
• Exact Mass: 1033.37
• IUPAC Name: 6-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-sulfoindol-1-yl]hexanoic acid
• SMILES: COCCOCCOCCOCCOCCOCCC1(C)C(=CC=CC2=[N+](CCOC)c3ccc(S(=O)(=O)O)cc3C2(C)CCCS(=O)(=O)O)N(CCCCCC(=O)O)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)14-16-41(38)48(20-22-60-3)42(45)10-8-11-43-46(2,18-21-62-25-26-64-29-30-66-32-31-65-28-27-63-24-23-61-4)39-35-37(69(57,58)59)13-15-40(39)47(43)19-7-5-6-12-44(49)50/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+1
• InChIKey: VGMPWYIFZGZDGY-UHFFFAOYSA-O
• XLogP: 4.83
• TPSA: 271.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 35
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1034.25
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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 6-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-sulfoindol-1-yl]hexanoic acid?

The IUPAC name of 6-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-sulfoindol-1-yl]hexanoic acid (CID 123507391) is 6-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-sulfoindol-1-yl]hexanoic acid.

What is the SMILES notation for 6-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-sulfoindol-1-yl]hexanoic acid?

The canonical SMILES for 6-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-sulfoindol-1-yl]hexanoic acid is COCCOCCOCCOCCOCCOCCC1(C)C(=CC=CC2=[N+](CCOC)c3ccc(S(=O)(=O)O)cc3C2(C)CCCS(=O)(=O)O)N(CCCCCC(=O)O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 6-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-sulfoindol-1-yl]hexanoic acid?

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

What are the key properties of 6-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-sulfoindol-1-yl]hexanoic acid?

6-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-sulfoindol-1-yl]hexanoic acid has a molecular weight of 1034.25 g/mol, XLogP of 4.83, 35 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-2-yl]prop-2-enylidene]-3-methyl-5-sulfoindol-1-yl]hexanoic acid is sourced from PubChem (CID 123507391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).