(2Z)-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4Z)-4-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethylocta-2,4-dienylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid

C48H76N2O18S3 — CID 90062116

About (2Z)-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4Z)-4-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethylocta-2,4-dienylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid

(2Z)-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4Z)-4-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethylocta-2,4-dienylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 90062116) has the molecular formula C48H76N2O18S3 and a molecular weight of 1065.33 g/mol. Its IUPAC name is (2Z)-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4Z)-4-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethylocta-2,4-dienylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: (2Z)-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4Z)-4-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethylocta-2,4-dienylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid
• PubChem CID: 90062116
• Molecular Formula: C48H76N2O18S3
• Molecular Weight: 1065.33 g/mol
• Exact Mass: 1064.43
• IUPAC Name: (2Z)-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4Z)-4-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethylocta-2,4-dienylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid
• SMILES: COCCOCCOCCOCCN(CCCS(=O)(=O)O)c1ccc(C(=C\CC(C)(C)C)/C=C/C=C2\N(CCOCCOCCOCCO)c3ccc(S(=O)(=O)O)cc3C2(C)CCCS(=O)(=O)O)c(O)c1
• InChI: InChI=1S/C48H76N2O18S3/c1-47(2,3)17-15-39(42-13-11-40(37-45(42)52)49(18-8-36-70(56,57)58)19-22-63-27-30-68-34-33-66-26-25-62-5)9-6-10-46-48(4,16-7-35-69(53,54)55)43-38-41(71(59,60)61)12-14-44(43)50(46)20-23-64-28-31-67-32-29-65-24-21-51/h6,9-15,37-38,51-52H,7-8,16-36H2,1-5H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)/b9-6+,39-15-,46-10-
• InChIKey: QDJZLHTYEVHEQI-QMQBAWOOSA-N
• XLogP: 5.17
• TPSA: 274.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 37
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.33
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4Z)-4-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethylocta-2,4-dienylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The IUPAC name of (2Z)-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4Z)-4-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethylocta-2,4-dienylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid (CID 90062116) is (2Z)-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4Z)-4-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethylocta-2,4-dienylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid.

What is the SMILES notation for (2Z)-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4Z)-4-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethylocta-2,4-dienylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The canonical SMILES for (2Z)-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4Z)-4-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethylocta-2,4-dienylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid is COCCOCCOCCOCCN(CCCS(=O)(=O)O)c1ccc(C(=C\CC(C)(C)C)/C=C/C=C2\N(CCOCCOCCOCCO)c3ccc(S(=O)(=O)O)cc3C2(C)CCCS(=O)(=O)O)c(O)c1.

What is the InChIKey of (2Z)-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4Z)-4-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethylocta-2,4-dienylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The InChIKey is QDJZLHTYEVHEQI-QMQBAWOOSA-N. The full InChI is InChI=1S/C48H76N2O18S3/c1-47(2,3)17-15-39(42-13-11-40(37-45(42)52)49(18-8-36-70(56,57)58)19-22-63-27-30-68-34-33-66-26-25-62-5)9-6-10-46-48(4,16-7-35-69(53,54)55)43-38-41(71(59,60)61)12-14-44(43)50(46)20-23-64-28-31-67-32-29-65-24-21-51/h6,9-15,37-38,51-52H,7-8,16-36H2,1-5H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)/b9-6+,39-15-,46-10-.

What are the key properties of (2Z)-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4Z)-4-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethylocta-2,4-dienylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

(2Z)-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4Z)-4-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethylocta-2,4-dienylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 1065.33 g/mol, XLogP of 5.17, 37 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]-2-[(2E,4Z)-4-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethylocta-2,4-dienylidene]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 90062116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).