6-[2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(3-methoxysulfonylpropyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid

C41H55N2O15S4+ — CID 123417795

About 6-[2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(3-methoxysulfonylpropyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid

6-[2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(3-methoxysulfonylpropyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid (PubChem CID 123417795) has the molecular formula C41H55N2O15S4+ and a molecular weight of 944.16 g/mol. Its IUPAC name is 6-[2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(3-methoxysulfonylpropyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(3-methoxysulfonylpropyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
• PubChem CID: 123417795
• Molecular Formula: C41H55N2O15S4+
• Molecular Weight: 944.16 g/mol
• Exact Mass: 943.25
• IUPAC Name: 6-[2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(3-methoxysulfonylpropyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
• SMILES: COCCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCS(=O)(=O)OC)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C41H54N2O15S4/c1-40(22-13-27-59(46,47)48)34-30-32(62(54,55)56)19-21-36(34)43(25-26-57-3)38(40)16-10-7-5-6-9-15-37-41(2,23-14-28-60(49,50)58-4)33-29-31(61(51,52)53)18-20-35(33)42(37)24-12-8-11-17-39(44)45/h5-7,9-10,15-16,18-21,29-30H,8,11-14,17,22-28H2,1-4H3,(H3-,44,45,46,47,48,51,52,53,54,55,56)/p+1
• InChIKey: PUCJPLZZYACRCK-UHFFFAOYSA-O
• XLogP: 5.58
• TPSA: 259.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.16
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(3-methoxysulfonylpropyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?

The IUPAC name of 6-[2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(3-methoxysulfonylpropyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid (CID 123417795) is 6-[2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(3-methoxysulfonylpropyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(3-methoxysulfonylpropyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?

The canonical SMILES for 6-[2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(3-methoxysulfonylpropyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid is COCCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)CCCS(=O)(=O)OC)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of 6-[2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(3-methoxysulfonylpropyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?

The InChIKey is PUCJPLZZYACRCK-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H54N2O15S4/c1-40(22-13-27-59(46,47)48)34-30-32(62(54,55)56)19-21-36(34)43(25-26-57-3)38(40)16-10-7-5-6-9-15-37-41(2,23-14-28-60(49,50)58-4)33-29-31(61(51,52)53)18-20-35(33)42(37)24-12-8-11-17-39(44)45/h5-7,9-10,15-16,18-21,29-30H,8,11-14,17,22-28H2,1-4H3,(H3-,44,45,46,47,48,51,52,53,54,55,56)/p+1.

What are the key properties of 6-[2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(3-methoxysulfonylpropyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid?

6-[2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(3-methoxysulfonylpropyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid has a molecular weight of 944.16 g/mol, XLogP of 5.58, 24 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[7-[1-(2-methoxyethyl)-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-(3-methoxysulfonylpropyl)-3-methyl-5-sulfoindol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 123417795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).