6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid

C53H76ClN2O20S4+ — CID 88542519

About 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid

6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid (PubChem CID 88542519) has the molecular formula C53H76ClN2O20S4+ and a molecular weight of 1224.91 g/mol. Its IUPAC name is 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
• PubChem CID: 88542519
• Molecular Formula: C53H76ClN2O20S4+
• Molecular Weight: 1224.91 g/mol
• Exact Mass: 1223.36
• IUPAC Name: 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid
• SMILES: COCCOCCOCCOCCOCCOCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCS(=O)(=O)O)=C2Cl)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21
• InChI: InChI=1S/C53H75ClN2O20S4/c1-52(21-8-36-77(59,60)61)44-38-42(79(65,66)67)15-17-46(44)55(23-6-4-5-12-50(57)58)48(52)19-13-40-10-7-11-41(51(40)54)14-20-49-53(2,22-9-37-78(62,63)64)45-39-43(80(68,69)70)16-18-47(45)56(49)24-25-72-28-29-74-32-33-76-35-34-75-31-30-73-27-26-71-3/h13-20,38-39H,4-12,21-37H2,1-3H3,(H4-,57,58,59,60,61,62,63,64,65,66,67,68,69,70)/p+1
• InChIKey: KZXJRXLKAIKBIA-UHFFFAOYSA-O
• XLogP: 7.07
• TPSA: 316.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 37
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1224.91
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'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-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid?

The IUPAC name of 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid (CID 88542519) is 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid.

What is the SMILES notation for 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid?

The canonical SMILES for 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid is COCCOCCOCCOCCOCCOCCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCCCCC(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCS(=O)(=O)O)=C2Cl)C(C)(CCCS(=O)(=O)O)c2cc(S(=O)(=O)O)ccc21.

What is the InChIKey of 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid?

The InChIKey is KZXJRXLKAIKBIA-UHFFFAOYSA-O. The full InChI is InChI=1S/C53H75ClN2O20S4/c1-52(21-8-36-77(59,60)61)44-38-42(79(65,66)67)15-17-46(44)55(23-6-4-5-12-50(57)58)48(52)19-13-40-10-7-11-41(51(40)54)14-20-49-53(2,22-9-37-78(62,63)64)45-39-43(80(68,69)70)16-18-47(45)56(49)24-25-72-28-29-74-32-33-76-35-34-75-31-30-73-27-26-71-3/h13-20,38-39H,4-12,21-37H2,1-3H3,(H4-,57,58,59,60,61,62,63,64,65,66,67,68,69,70)/p+1.

What are the key properties of 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid?

6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid has a molecular weight of 1224.91 g/mol, XLogP of 7.07, 37 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-[1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]ethylidene]cyclohexen-1-yl]ethenyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-ium-1-yl]hexanoic acid is sourced from PubChem (CID 88542519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).