6-[2-[7-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid

C48H69N2O19S4+ — CID 123952892

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

6-[2-[7-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid (PubChem CID 123952892) has the molecular formula C48H69N2O19S4+ and a molecular weight of 1106.34 g/mol. Its IUPAC name is 6-[2-[7-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[7-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
• PubChem CID: 123952892
• Molecular Formula: C48H69N2O19S4+
• Molecular Weight: 1106.34 g/mol
• Exact Mass: 1105.34
• IUPAC Name: 6-[2-[7-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
• SMILES: COCCOCCOCCOCCOCCN1C(=CC=CC=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
• InChI: InChI=1S/C48H68N2O19S4/c1-47(21-12-34-70(53,54)55)40-36-38(72(59,60)61)17-19-42(40)49(23-11-7-10-16-46(51)52)44(47)14-8-5-4-6-9-15-45-48(2,22-13-35-71(56,57)58)41-37-39(73(62,63)64)18-20-43(41)50(45)24-25-66-28-29-68-32-33-69-31-30-67-27-26-65-3/h4-6,8-9,14-15,17-20,36-37H,7,10-13,16,21-35H2,1-3H3,(H4-,51,52,53,54,55,56,57,58,59,60,61,62,63,64)/p+1
• InChIKey: BPPUIMYSWJNDNI-UHFFFAOYSA-O
• XLogP: 5.56
• TPSA: 307.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 35
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1106.34
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

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_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[2-[7-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid (CID 123952892) is 6-[2-[7-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid.

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

The canonical SMILES for 6-[2-[7-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid is COCCOCCOCCOCCOCCN1C(=CC=CC=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.

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

The InChIKey is BPPUIMYSWJNDNI-UHFFFAOYSA-O. The full InChI is InChI=1S/C48H68N2O19S4/c1-47(21-12-34-70(53,54)55)40-36-38(72(59,60)61)17-19-42(40)49(23-11-7-10-16-46(51)52)44(47)14-8-5-4-6-9-15-45-48(2,22-13-35-71(56,57)58)41-37-39(73(62,63)64)18-20-43(41)50(45)24-25-66-28-29-68-32-33-69-31-30-67-27-26-65-3/h4-6,8-9,14-15,17-20,36-37H,7,10-13,16,21-35H2,1-3H3,(H4-,51,52,53,54,55,56,57,58,59,60,61,62,63,64)/p+1.

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

6-[2-[7-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid has a molecular weight of 1106.34 g/mol, XLogP of 5.56, 35 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[7-[1-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 123952892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).