[4-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-(3-methoxysulfonylpropyl)azanium

C49H68N3O19S3+ — CID 123623787

About [4-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-(3-methoxysulfonylpropyl)azanium

[4-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-(3-methoxysulfonylpropyl)azanium (PubChem CID 123623787) has the molecular formula C49H68N3O19S3+ and a molecular weight of 1099.29 g/mol. Its IUPAC name is [4-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-(3-methoxysulfonylpropyl)azanium.

Molecular Properties

• Compound Name: [4-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-(3-methoxysulfonylpropyl)azanium
• PubChem CID: 123623787
• Molecular Formula: C49H68N3O19S3+
• Molecular Weight: 1099.29 g/mol
• Exact Mass: 1098.36
• IUPAC Name: [4-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-(3-methoxysulfonylpropyl)azanium
• SMILES: COCCOCCOCCOCCOCC/[N+](CCCS(=O)(=O)OC)=c1/ccc2c(C=CC=C3N(CCCCCC(=O)On4c(O)ccc4O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCS(=O)(=O)O)ccoc-2c1
• InChI: InChI=1S/C49H67N3O19S3/c1-49(20-8-34-72(56,57)58)42-37-40(74(61,62)63)14-16-43(42)51(22-6-4-5-12-48(55)71-52-46(53)17-18-47(52)54)45(49)11-7-10-38-19-24-70-44-36-39(13-15-41(38)44)50(21-9-35-73(59,60)65-3)23-25-66-28-29-68-32-33-69-31-30-67-27-26-64-2/h7,10-11,13-19,24,36-37H,4-6,8-9,12,20-23,25-35H2,1-3H3,(H3-,53,54,56,57,58,61,62,63)/p+1
• InChIKey: GPUPPLFMSMKTIE-UHFFFAOYSA-O
• XLogP: 4.25
• TPSA: 289.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 34
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1099.29
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-(3-methoxysulfonylpropyl)azanium?

The IUPAC name of [4-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-(3-methoxysulfonylpropyl)azanium (CID 123623787) is [4-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-(3-methoxysulfonylpropyl)azanium.

What is the SMILES notation for [4-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-(3-methoxysulfonylpropyl)azanium?

The canonical SMILES for [4-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-(3-methoxysulfonylpropyl)azanium is COCCOCCOCCOCCOCC/[N+](CCCS(=O)(=O)OC)=c1/ccc2c(C=CC=C3N(CCCCCC(=O)On4c(O)ccc4O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCS(=O)(=O)O)ccoc-2c1.

What is the InChIKey of [4-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-(3-methoxysulfonylpropyl)azanium?

The InChIKey is GPUPPLFMSMKTIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H67N3O19S3/c1-49(20-8-34-72(56,57)58)42-37-40(74(61,62)63)14-16-43(42)51(22-6-4-5-12-48(55)71-52-46(53)17-18-47(52)54)45(49)11-7-10-38-19-24-70-44-36-39(13-15-41(38)44)50(21-9-35-73(59,60)65-3)23-25-66-28-29-68-32-33-69-31-30-67-27-26-64-2/h7,10-11,13-19,24,36-37H,4-6,8-9,12,20-23,25-35H2,1-3H3,(H3-,53,54,56,57,58,61,62,63)/p+1.

What are the key properties of [4-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-(3-methoxysulfonylpropyl)azanium?

[4-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-(3-methoxysulfonylpropyl)azanium has a molecular weight of 1099.29 g/mol, XLogP of 4.25, 34 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[1-[6-(2,5-dihydroxypyrrol-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]-(3-methoxysulfonylpropyl)azanium is sourced from PubChem (CID 123623787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).