3-[2-[2-[2-[2-[2-[2-[(2E)-2-[(2E,5Z)-6-[2-hydroxy-4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethyl-4-methylideneocta-2,5-dienylidene]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C60H96N2O24S3 — CID 137395153

About 3-[2-[2-[2-[2-[2-[2-[(2E)-2-[(2E,5Z)-6-[2-hydroxy-4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethyl-4-methylideneocta-2,5-dienylidene]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[2-[2-[(2E)-2-[(2E,5Z)-6-[2-hydroxy-4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethyl-4-methylideneocta-2,5-dienylidene]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 137395153) has the molecular formula C60H96N2O24S3 and a molecular weight of 1325.62 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[2-[(2E)-2-[(2E,5Z)-6-[2-hydroxy-4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethyl-4-methylideneocta-2,5-dienylidene]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[2-[2-[2-[(2E)-2-[(2E,5Z)-6-[2-hydroxy-4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethyl-4-methylideneocta-2,5-dienylidene]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 137395153
• Molecular Formula: C60H96N2O24S3
• Molecular Weight: 1325.62 g/mol
• Exact Mass: 1324.55
• IUPAC Name: 3-[2-[2-[2-[2-[2-[2-[(2E)-2-[(2E,5Z)-6-[2-hydroxy-4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethyl-4-methylideneocta-2,5-dienylidene]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• SMILES: C=C(/C=C(\c1ccc(N(CCCS(=O)(=O)O)CCOCCOCCOCCOCCOCCOC)cc1O)C(C)(C)C)/C=C/C=C1/N(CCOCCOCCOCCOCCOCCOCCC(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)CCCS(=O)(=O)O
• InChI: InChI=1S/C60H96N2O24S3/c1-49(46-53(59(2,3)4)52-14-12-50(47-56(52)63)61(18-9-45-88(69,70)71)19-22-77-27-30-81-35-38-85-41-40-83-33-32-79-25-24-75-6)10-7-11-57-60(5,17-8-44-87(66,67)68)54-48-51(89(72,73)74)13-15-55(54)62(57)20-23-78-28-31-82-36-39-86-43-42-84-37-34-80-29-26-76-21-16-58(64)65/h7,10-15,46-48,63H,1,8-9,16-45H2,2-6H3,(H,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)/b10-7+,53-46+,57-11+
• InChIKey: OJPXIXOKFYECOG-YCSGBTIRSA-N
• XLogP: 5.90
• TPSA: 337.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 53
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1325.62
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

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 3-[2-[2-[2-[2-[2-[2-[(2E)-2-[(2E,5Z)-6-[2-hydroxy-4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethyl-4-methylideneocta-2,5-dienylidene]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[2-[2-[2-[2-[(2E)-2-[(2E,5Z)-6-[2-hydroxy-4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethyl-4-methylideneocta-2,5-dienylidene]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 137395153) is 3-[2-[2-[2-[2-[2-[2-[(2E)-2-[(2E,5Z)-6-[2-hydroxy-4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethyl-4-methylideneocta-2,5-dienylidene]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[2-[2-[2-[2-[(2E)-2-[(2E,5Z)-6-[2-hydroxy-4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethyl-4-methylideneocta-2,5-dienylidene]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[2-[2-[2-[2-[(2E)-2-[(2E,5Z)-6-[2-hydroxy-4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethyl-4-methylideneocta-2,5-dienylidene]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is C=C(/C=C(\c1ccc(N(CCCS(=O)(=O)O)CCOCCOCCOCCOCCOCCOC)cc1O)C(C)(C)C)/C=C/C=C1/N(CCOCCOCCOCCOCCOCCOCCC(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)CCCS(=O)(=O)O.

What is the InChIKey of 3-[2-[2-[2-[2-[2-[2-[(2E)-2-[(2E,5Z)-6-[2-hydroxy-4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethyl-4-methylideneocta-2,5-dienylidene]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is OJPXIXOKFYECOG-YCSGBTIRSA-N. The full InChI is InChI=1S/C60H96N2O24S3/c1-49(46-53(59(2,3)4)52-14-12-50(47-56(52)63)61(18-9-45-88(69,70)71)19-22-77-27-30-81-35-38-85-41-40-83-33-32-79-25-24-75-6)10-7-11-57-60(5,17-8-44-87(66,67)68)54-48-51(89(72,73)74)13-15-55(54)62(57)20-23-78-28-31-82-36-39-86-43-42-84-37-34-80-29-26-76-21-16-58(64)65/h7,10-15,46-48,63H,1,8-9,16-45H2,2-6H3,(H,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)/b10-7+,53-46+,57-11+.

What are the key properties of 3-[2-[2-[2-[2-[2-[2-[(2E)-2-[(2E,5Z)-6-[2-hydroxy-4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethyl-4-methylideneocta-2,5-dienylidene]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[2-[2-[2-[2-[(2E)-2-[(2E,5Z)-6-[2-hydroxy-4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethyl-4-methylideneocta-2,5-dienylidene]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 1325.62 g/mol, XLogP of 5.90, 53 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[2-[2-[2-[(2E)-2-[(2E,5Z)-6-[2-hydroxy-4-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]phenyl]-7,7-dimethyl-4-methylideneocta-2,5-dienylidene]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 137395153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).