2-[3-[2-tert-butyl-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]-8aH-chromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid

C50H71N3O18S3 — CID 123651000

About 2-[3-[2-tert-butyl-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]-8aH-chromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid

2-[3-[2-tert-butyl-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]-8aH-chromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid (PubChem CID 123651000) has the molecular formula C50H71N3O18S3 and a molecular weight of 1098.32 g/mol. Its IUPAC name is 2-[3-[2-tert-butyl-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]-8aH-chromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid.

Molecular Properties

• Compound Name: 2-[3-[2-tert-butyl-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]-8aH-chromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid
• PubChem CID: 123651000
• Molecular Formula: C50H71N3O18S3
• Molecular Weight: 1098.32 g/mol
• Exact Mass: 1097.39
• IUPAC Name: 2-[3-[2-tert-butyl-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]-8aH-chromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid
• SMILES: COCCOCCOCCOCCN(CCCS(=O)(=O)O)C1=CC2OC(C(C)(C)C)=CC(C=CC=C3N(CCCCCC(=O)On4c(O)ccc4O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCS(=O)(=O)O)=C2C=C1
• InChI: InChI=1S/C50H71N3O18S3/c1-49(2,3)45-34-37(40-17-15-38(35-43(40)70-45)51(22-11-33-73(60,61)62)24-25-67-28-29-69-31-30-68-27-26-66-5)12-9-13-44-50(4,21-10-32-72(57,58)59)41-36-39(74(63,64)65)16-18-42(41)52(44)23-8-6-7-14-48(56)71-53-46(54)19-20-47(53)55/h9,12-13,15-20,34-36,43,54-55H,6-8,10-11,14,21-33H2,1-5H3,(H,57,58,59)(H,60,61,62)(H,63,64,65)
• InChIKey: TVQQCKNTVIBCGX-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 287.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.32
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[3-[2-tert-butyl-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]-8aH-chromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The IUPAC name of 2-[3-[2-tert-butyl-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]-8aH-chromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid (CID 123651000) is 2-[3-[2-tert-butyl-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]-8aH-chromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid.

What is the SMILES notation for 2-[3-[2-tert-butyl-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]-8aH-chromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The canonical SMILES for 2-[3-[2-tert-butyl-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]-8aH-chromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid is COCCOCCOCCOCCN(CCCS(=O)(=O)O)C1=CC2OC(C(C)(C)C)=CC(C=CC=C3N(CCCCCC(=O)On4c(O)ccc4O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCS(=O)(=O)O)=C2C=C1.

What is the InChIKey of 2-[3-[2-tert-butyl-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]-8aH-chromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

The InChIKey is TVQQCKNTVIBCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H71N3O18S3/c1-49(2,3)45-34-37(40-17-15-38(35-43(40)70-45)51(22-11-33-73(60,61)62)24-25-67-28-29-69-31-30-68-27-26-66-5)12-9-13-44-50(4,21-10-32-72(57,58)59)41-36-39(74(63,64)65)16-18-42(41)52(44)23-8-6-7-14-48(56)71-53-46(54)19-20-47(53)55/h9,12-13,15-20,34-36,43,54-55H,6-8,10-11,14,21-33H2,1-5H3,(H,57,58,59)(H,60,61,62)(H,63,64,65).

What are the key properties of 2-[3-[2-tert-butyl-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]-8aH-chromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid?

2-[3-[2-tert-butyl-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]-8aH-chromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid has a molecular weight of 1098.32 g/mol, XLogP of 5.90, 31 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-tert-butyl-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl-(3-sulfopropyl)amino]-8aH-chromen-4-yl]prop-2-enylidene]-1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-methyl-3-(3-sulfopropyl)indole-5-sulfonic acid is sourced from PubChem (CID 123651000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).