6-[5-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid

C39H55N2O13S3+ — CID 123607735

About 6-[5-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid

6-[5-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid (PubChem CID 123607735) has the molecular formula C39H55N2O13S3+ and a molecular weight of 856.07 g/mol. Its IUPAC name is 6-[5-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[5-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
• PubChem CID: 123607735
• Molecular Formula: C39H55N2O13S3+
• Molecular Weight: 856.07 g/mol
• Exact Mass: 855.29
• IUPAC Name: 6-[5-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
• SMILES: COCCc1ccc2c(c1)C(C)(CCCS(=O)(=O)O)C(C=CC=C1N(CCOC)c3ccc(S(=O)(=O)O)cc3C1(C)CCCS(=O)(=O)O)=[N+]2CCCCCC(=O)O
• InChI: InChI=1S/C39H54N2O13S3/c1-38(19-9-25-55(44,45)46)31-27-29(18-23-53-3)14-16-33(31)40(21-7-5-6-13-37(42)43)35(38)11-8-12-36-39(2,20-10-26-56(47,48)49)32-28-30(57(50,51)52)15-17-34(32)41(36)22-24-54-4/h8,11-12,14-17,27-28H,5-7,9-10,13,18-26H2,1-4H3,(H3-,42,43,44,45,46,47,48,49,50,51,52)/p+1
• InChIKey: OEWFVVQYAPKUKI-UHFFFAOYSA-O
• XLogP: 5.32
• TPSA: 225.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.07
LogP ≤ 5	5.32
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-[5-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid?

The IUPAC name of 6-[5-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid (CID 123607735) is 6-[5-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid.

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

The canonical SMILES for 6-[5-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid is COCCc1ccc2c(c1)C(C)(CCCS(=O)(=O)O)C(C=CC=C1N(CCOC)c3ccc(S(=O)(=O)O)cc3C1(C)CCCS(=O)(=O)O)=[N+]2CCCCCC(=O)O.

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

The InChIKey is OEWFVVQYAPKUKI-UHFFFAOYSA-O. The full InChI is InChI=1S/C39H54N2O13S3/c1-38(19-9-25-55(44,45)46)31-27-29(18-23-53-3)14-16-33(31)40(21-7-5-6-13-37(42)43)35(38)11-8-12-36-39(2,20-10-26-56(47,48)49)32-28-30(57(50,51)52)15-17-34(32)41(36)22-24-54-4/h8,11-12,14-17,27-28H,5-7,9-10,13,18-26H2,1-4H3,(H3-,42,43,44,45,46,47,48,49,50,51,52)/p+1.

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

6-[5-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid has a molecular weight of 856.07 g/mol, XLogP of 5.32, 23 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-(2-methoxyethyl)-2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 123607735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).