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

C59H94N2O21S2 — CID 137395162

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

4-[(2Z)-2-[(2E,4Z)-4-[4-[bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-hydroxyphenyl]-7,7-dimethyl-6-methylideneocta-2,4-dienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]butanoic acid (PubChem CID 137395162) has the molecular formula C59H94N2O21S2 and a molecular weight of 1231.53 g/mol. Its IUPAC name is 4-[(2Z)-2-[(2E,4Z)-4-[4-[bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-hydroxyphenyl]-7,7-dimethyl-6-methylideneocta-2,4-dienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[(2Z)-2-[(2E,4Z)-4-[4-[bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-hydroxyphenyl]-7,7-dimethyl-6-methylideneocta-2,4-dienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]butanoic acid
• PubChem CID: 137395162
• Molecular Formula: C59H94N2O21S2
• Molecular Weight: 1231.53 g/mol
• Exact Mass: 1230.58
• IUPAC Name: 4-[(2Z)-2-[(2E,4Z)-4-[4-[bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-hydroxyphenyl]-7,7-dimethyl-6-methylideneocta-2,4-dienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]butanoic acid
• SMILES: C=C(/C=C(/C=C/C=C1\N(CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc2C1(C)CCCC(=O)O)c1ccc(N(CCOCCOCCOCCOCCOCCOC)CCOCCOCCOCCOCCOCCOC)cc1O)C(C)(C)C
• InChI: InChI=1S/C59H94N2O21S2/c1-48(58(2,3)4)45-49(11-8-12-56-59(5,18-9-13-57(63)64)53-47-51(84(68,69)70)15-17-54(53)61(56)19-10-44-83(65,66)67)52-16-14-50(46-55(52)62)60(20-22-73-28-30-77-36-38-81-42-40-79-34-32-75-26-24-71-6)21-23-74-29-31-78-37-39-82-43-41-80-35-33-76-27-25-72-7/h8,11-12,14-17,45-47,62H,1,9-10,13,18-44H2,2-7H3,(H,63,64)(H,65,66,67)(H,68,69,70)/b11-8+,49-45-,56-12-
• InChIKey: SXEXJDRHZZCPEH-GDCYRILISA-N
• XLogP: 6.64
• TPSA: 283.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 50
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1231.53
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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

The IUPAC name of 4-[(2Z)-2-[(2E,4Z)-4-[4-[bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-hydroxyphenyl]-7,7-dimethyl-6-methylideneocta-2,4-dienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]butanoic acid (CID 137395162) is 4-[(2Z)-2-[(2E,4Z)-4-[4-[bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-hydroxyphenyl]-7,7-dimethyl-6-methylideneocta-2,4-dienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]butanoic acid.

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

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

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

The InChIKey is SXEXJDRHZZCPEH-GDCYRILISA-N. The full InChI is InChI=1S/C59H94N2O21S2/c1-48(58(2,3)4)45-49(11-8-12-56-59(5,18-9-13-57(63)64)53-47-51(84(68,69)70)15-17-54(53)61(56)19-10-44-83(65,66)67)52-16-14-50(46-55(52)62)60(20-22-73-28-30-77-36-38-81-42-40-79-34-32-75-26-24-71-6)21-23-74-29-31-78-37-39-82-43-41-80-35-33-76-27-25-72-7/h8,11-12,14-17,45-47,62H,1,9-10,13,18-44H2,2-7H3,(H,63,64)(H,65,66,67)(H,68,69,70)/b11-8+,49-45-,56-12-.

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

4-[(2Z)-2-[(2E,4Z)-4-[4-[bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-hydroxyphenyl]-7,7-dimethyl-6-methylideneocta-2,4-dienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]butanoic acid has a molecular weight of 1231.53 g/mol, XLogP of 6.64, 50 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2Z)-2-[(2E,4Z)-4-[4-[bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]amino]-2-hydroxyphenyl]-7,7-dimethyl-6-methylideneocta-2,4-dienylidene]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-3-yl]butanoic acid is sourced from PubChem (CID 137395162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).