3-[2-[2-[2-[2-[2-[(2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)amino]-2H-chromen-2-yl]prop-2-enylidene]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C46H68N2O17S3 — CID 129182018

About 3-[2-[2-[2-[2-[2-[(2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)amino]-2H-chromen-2-yl]prop-2-enylidene]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[2-[(2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)amino]-2H-chromen-2-yl]prop-2-enylidene]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 129182018) has the molecular formula C46H68N2O17S3 and a molecular weight of 1017.25 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[(2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)amino]-2H-chromen-2-yl]prop-2-enylidene]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[2-[2-[(2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)amino]-2H-chromen-2-yl]prop-2-enylidene]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 129182018
• Molecular Formula: C46H68N2O17S3
• Molecular Weight: 1017.25 g/mol
• Exact Mass: 1016.37
• IUPAC Name: 3-[2-[2-[2-[2-[2-[(2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)amino]-2H-chromen-2-yl]prop-2-enylidene]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
• SMILES: CCN(CCCS(=O)(=O)O)c1ccc2c(c1)OC(/C=C/C=C1/N(CCOCCOCCOCCOCCOCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C1(C)CCCS(=O)(=O)O)C=C2C(C)(C)C
• InChI: InChI=1S/C46H68N2O17S3/c1-6-47(18-9-31-67(54,55)56)35-12-14-38-39(45(2,3)4)33-36(65-42(38)32-35)10-7-11-43-46(5,17-8-30-66(51,52)53)40-34-37(68(57,58)59)13-15-41(40)48(43)19-21-61-23-25-63-27-29-64-28-26-62-24-22-60-20-16-44(49)50/h7,10-15,32-34,36H,6,8-9,16-31H2,1-5H3,(H,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)/b10-7+,43-11+
• InChIKey: CAUPMLYLZBOWMG-YFPFRUTNSA-N
• XLogP: 5.67
• TPSA: 262.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.25
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[(2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)amino]-2H-chromen-2-yl]prop-2-enylidene]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[2-[2-[2-[(2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)amino]-2H-chromen-2-yl]prop-2-enylidene]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 129182018) is 3-[2-[2-[2-[2-[2-[(2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)amino]-2H-chromen-2-yl]prop-2-enylidene]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[2-[2-[2-[(2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)amino]-2H-chromen-2-yl]prop-2-enylidene]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[2-[2-[2-[(2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)amino]-2H-chromen-2-yl]prop-2-enylidene]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is CCN(CCCS(=O)(=O)O)c1ccc2c(c1)OC(/C=C/C=C1/N(CCOCCOCCOCCOCCOCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C1(C)CCCS(=O)(=O)O)C=C2C(C)(C)C.

What is the InChIKey of 3-[2-[2-[2-[2-[2-[(2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)amino]-2H-chromen-2-yl]prop-2-enylidene]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is CAUPMLYLZBOWMG-YFPFRUTNSA-N. The full InChI is InChI=1S/C46H68N2O17S3/c1-6-47(18-9-31-67(54,55)56)35-12-14-38-39(45(2,3)4)33-36(65-42(38)32-35)10-7-11-43-46(5,17-8-30-66(51,52)53)40-34-37(68(57,58)59)13-15-41(40)48(43)19-21-61-23-25-63-27-29-64-28-26-62-24-22-60-20-16-44(49)50/h7,10-15,32-34,36H,6,8-9,16-31H2,1-5H3,(H,49,50)(H,51,52,53)(H,54,55,56)(H,57,58,59)/b10-7+,43-11+.

What are the key properties of 3-[2-[2-[2-[2-[2-[(2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)amino]-2H-chromen-2-yl]prop-2-enylidene]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[2-[2-[2-[(2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)amino]-2H-chromen-2-yl]prop-2-enylidene]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 1017.25 g/mol, XLogP of 5.67, 31 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[2-[2-[(2E)-2-[(E)-3-[4-tert-butyl-7-[ethyl(3-sulfopropyl)amino]-2H-chromen-2-yl]prop-2-enylidene]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 129182018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).