6-[2-[(E,3E)-3-[1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid

C37H51N2O13S3+ — CID 90386306

About 6-[2-[(E,3E)-3-[1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid

6-[2-[(E,3E)-3-[1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid (PubChem CID 90386306) has the molecular formula C37H51N2O13S3+ and a molecular weight of 828.02 g/mol. Its IUPAC name is 6-[2-[(E,3E)-3-[1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[(E,3E)-3-[1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
• PubChem CID: 90386306
• Molecular Formula: C37H51N2O13S3+
• Molecular Weight: 828.02 g/mol
• Exact Mass: 827.25
• IUPAC Name: 6-[2-[(E,3E)-3-[1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
• SMILES: CCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCS(=O)(=O)O)C(C)(CCOCCOC)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C37H50N2O13S3/c1-5-38-31-16-14-27(54(45,46)47)25-29(31)37(3,19-21-52-23-22-51-4)33(38)11-9-12-34-36(2,18-10-24-53(42,43)44)30-26-28(55(48,49)50)15-17-32(30)39(34)20-8-6-7-13-35(40)41/h9,11-12,14-17,25-26H,5-8,10,13,18-24H2,1-4H3,(H3-,40,41,42,43,44,45,46,47,48,49,50)/p+1
• InChIKey: PHVVIYJOABDGEX-UHFFFAOYSA-O
• XLogP: 5.14
• TPSA: 225.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.02
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-[2-[(E,3E)-3-[1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid?

The IUPAC name of 6-[2-[(E,3E)-3-[1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid (CID 90386306) is 6-[2-[(E,3E)-3-[1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid.

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

The canonical SMILES for 6-[2-[(E,3E)-3-[1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid is CCN1/C(=C/C=C/C2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCS(=O)(=O)O)C(C)(CCOCCOC)c2cc(S(=O)(=O)O)ccc21.

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

The InChIKey is PHVVIYJOABDGEX-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H50N2O13S3/c1-5-38-31-16-14-27(54(45,46)47)25-29(31)37(3,19-21-52-23-22-51-4)33(38)11-9-12-34-36(2,18-10-24-53(42,43)44)30-26-28(55(48,49)50)15-17-32(30)39(34)20-8-6-7-13-35(40)41/h9,11-12,14-17,25-26H,5-8,10,13,18-24H2,1-4H3,(H3-,40,41,42,43,44,45,46,47,48,49,50)/p+1.

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

6-[2-[(E,3E)-3-[1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid has a molecular weight of 828.02 g/mol, XLogP of 5.14, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(E,3E)-3-[1-ethyl-3-[2-(2-methoxyethoxy)ethyl]-3-methyl-5-sulfoindol-2-ylidene]prop-1-enyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 90386306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).