6-[3-(2-methoxyethyl)-3-methyl-2-[(E,3E)-3-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-sulfo-2H-indol-1-yl]hexanoic acid

C42H62N2O13S3 — CID 129200529

About 6-[3-(2-methoxyethyl)-3-methyl-2-[(E,3E)-3-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-sulfo-2H-indol-1-yl]hexanoic acid

6-[3-(2-methoxyethyl)-3-methyl-2-[(E,3E)-3-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-sulfo-2H-indol-1-yl]hexanoic acid (PubChem CID 129200529) has the molecular formula C42H62N2O13S3 and a molecular weight of 899.16 g/mol. Its IUPAC name is 6-[3-(2-methoxyethyl)-3-methyl-2-[(E,3E)-3-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-sulfo-2H-indol-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[3-(2-methoxyethyl)-3-methyl-2-[(E,3E)-3-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-sulfo-2H-indol-1-yl]hexanoic acid
• PubChem CID: 129200529
• Molecular Formula: C42H62N2O13S3
• Molecular Weight: 899.16 g/mol
• Exact Mass: 898.34
• IUPAC Name: 6-[3-(2-methoxyethyl)-3-methyl-2-[(E,3E)-3-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-sulfo-2H-indol-1-yl]hexanoic acid
• SMILES: COCCC1(C)c2cc(S(=O)(=O)O)ccc2N(CCCCCC(=O)O)C1/C=C/C=C1/N(C(C)(C)CCOC(C)(C)C)c2ccc(S(=O)(=O)O)cc2C1(C)CCCS(=O)(=O)O
• InChI: InChI=1S/C42H62N2O13S3/c1-39(2,3)57-26-22-40(4,5)44-35-20-18-31(60(53,54)55)29-33(35)41(6,21-13-27-58(47,48)49)37(44)15-12-14-36-42(7,23-25-56-8)32-28-30(59(50,51)52)17-19-34(32)43(36)24-11-9-10-16-38(45)46/h12,14-15,17-20,28-29,36H,9-11,13,16,21-27H2,1-8H3,(H,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)/b14-12+,37-15+
• InChIKey: WVOTVHSHYDFHTJ-MNYPVRQKSA-N
• XLogP: 7.18
• TPSA: 225.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.16
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-methoxyethyl)-3-methyl-2-[(E,3E)-3-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-sulfo-2H-indol-1-yl]hexanoic acid?

The IUPAC name of 6-[3-(2-methoxyethyl)-3-methyl-2-[(E,3E)-3-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-sulfo-2H-indol-1-yl]hexanoic acid (CID 129200529) is 6-[3-(2-methoxyethyl)-3-methyl-2-[(E,3E)-3-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-sulfo-2H-indol-1-yl]hexanoic acid.

What is the SMILES notation for 6-[3-(2-methoxyethyl)-3-methyl-2-[(E,3E)-3-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-sulfo-2H-indol-1-yl]hexanoic acid?

The canonical SMILES for 6-[3-(2-methoxyethyl)-3-methyl-2-[(E,3E)-3-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-sulfo-2H-indol-1-yl]hexanoic acid is COCCC1(C)c2cc(S(=O)(=O)O)ccc2N(CCCCCC(=O)O)C1/C=C/C=C1/N(C(C)(C)CCOC(C)(C)C)c2ccc(S(=O)(=O)O)cc2C1(C)CCCS(=O)(=O)O.

What is the InChIKey of 6-[3-(2-methoxyethyl)-3-methyl-2-[(E,3E)-3-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-sulfo-2H-indol-1-yl]hexanoic acid?

The InChIKey is WVOTVHSHYDFHTJ-MNYPVRQKSA-N. The full InChI is InChI=1S/C42H62N2O13S3/c1-39(2,3)57-26-22-40(4,5)44-35-20-18-31(60(53,54)55)29-33(35)41(6,21-13-27-58(47,48)49)37(44)15-12-14-36-42(7,23-25-56-8)32-28-30(59(50,51)52)17-19-34(32)43(36)24-11-9-10-16-38(45)46/h12,14-15,17-20,28-29,36H,9-11,13,16,21-27H2,1-8H3,(H,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)/b14-12+,37-15+.

What are the key properties of 6-[3-(2-methoxyethyl)-3-methyl-2-[(E,3E)-3-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-sulfo-2H-indol-1-yl]hexanoic acid?

6-[3-(2-methoxyethyl)-3-methyl-2-[(E,3E)-3-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-sulfo-2H-indol-1-yl]hexanoic acid has a molecular weight of 899.16 g/mol, XLogP of 7.18, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(2-methoxyethyl)-3-methyl-2-[(E,3E)-3-[3-methyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-5-sulfo-2H-indol-1-yl]hexanoic acid is sourced from PubChem (CID 129200529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).