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

C36H49N2Na3O15S4+4 — CID 131741085

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

trisodium;6-[2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid (PubChem CID 131741085) has the molecular formula C36H49N2Na3O15S4+4 and a molecular weight of 947.02 g/mol. Its IUPAC name is trisodium;6-[2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: trisodium;6-[2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
• PubChem CID: 131741085
• Molecular Formula: C36H49N2Na3O15S4+4
• Molecular Weight: 947.02 g/mol
• Exact Mass: 946.17
• IUPAC Name: trisodium;6-[2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
• SMILES: COCCN1C(=CC=CC2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCS(=O)(=O)O)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C36H48N2O15S4.3Na/c1-35(17-8-22-54(41,42)43)28-24-26(56(47,48)49)13-15-30(28)37(19-6-4-5-12-34(39)40)32(35)10-7-11-33-36(2,18-9-23-55(44,45)46)29-25-27(57(50,51)52)14-16-31(29)38(33)20-21-53-3;;;/h7,10-11,13-16,24-25H,4-6,8-9,12,17-23H2,1-3H3,(H4-,39,40,41,42,43,44,45,46,47,48,49,50,51,52);;;/q;3*+1/p+1
• InChIKey: YFMJJUUQULNXAC-UHFFFAOYSA-O
• XLogP: -4.61
• TPSA: 270.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	947.02
LogP ≤ 5	-4.61
H-Bond Donors ≤ 5	5
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of trisodium;6-[2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid (CID 131741085) is trisodium;6-[2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-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 trisodium;6-[2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid?

The canonical SMILES for trisodium;6-[2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid is COCCN1C(=CC=CC2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCS(=O)(=O)O)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21.[Na+].[Na+].[Na+].

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

The InChIKey is YFMJJUUQULNXAC-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H48N2O15S4.3Na/c1-35(17-8-22-54(41,42)43)28-24-26(56(47,48)49)13-15-30(28)37(19-6-4-5-12-34(39)40)32(35)10-7-11-33-36(2,18-9-23-55(44,45)46)29-25-27(57(50,51)52)14-16-31(29)38(33)20-21-53-3;;;/h7,10-11,13-16,24-25H,4-6,8-9,12,17-23H2,1-3H3,(H4-,39,40,41,42,43,44,45,46,47,48,49,50,51,52);;;/q;3*+1/p+1.

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

trisodium;6-[2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid has a molecular weight of 947.02 g/mol, XLogP of -4.61, 21 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;6-[2-[3-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 131741085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).