[4-[(E,3E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium

C40H50N3O15S3+ — CID 140697243

About [4-[(E,3E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium

[4-[(E,3E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium (PubChem CID 140697243) has the molecular formula C40H50N3O15S3+ and a molecular weight of 909.05 g/mol. Its IUPAC name is [4-[(E,3E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium.

Molecular Properties

• Compound Name: [4-[(E,3E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium
• PubChem CID: 140697243
• Molecular Formula: C40H50N3O15S3+
• Molecular Weight: 909.05 g/mol
• Exact Mass: 908.24
• IUPAC Name: [4-[(E,3E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium
• SMILES: COCC/[N+](CCCS(=O)(=O)O)=c1/ccc2c(/C=C/C=C3/N(CCCCCC(=O)ON4C(=O)CCC4=O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCS(=O)(=O)O)ccoc-2c1
• InChI: InChI=1S/C40H49N3O15S3/c1-40(19-7-25-59(47,48)49)33-28-31(61(53,54)55)13-15-34(33)42(21-5-3-4-11-39(46)58-43-37(44)16-17-38(43)45)36(40)10-6-9-29-18-23-57-35-27-30(12-14-32(29)35)41(22-24-56-2)20-8-26-60(50,51)52/h6,9-10,12-15,18,23,27-28H,3-5,7-8,11,16-17,19-22,24-26H2,1-2H3,(H2-,47,48,49,50,51,52,53,54,55)/p+1
• InChIKey: OMPLQHDRJQJWCQ-UHFFFAOYSA-O
• XLogP: 3.84
• TPSA: 255.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.05
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [4-[(E,3E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium (CID 140697243) is [4-[(E,3E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium.

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

The canonical SMILES for [4-[(E,3E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium is COCC/[N+](CCCS(=O)(=O)O)=c1/ccc2c(/C=C/C=C3/N(CCCCCC(=O)ON4C(=O)CCC4=O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCS(=O)(=O)O)ccoc-2c1.

What is the InChIKey of [4-[(E,3E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium?

The InChIKey is OMPLQHDRJQJWCQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H49N3O15S3/c1-40(19-7-25-59(47,48)49)33-28-31(61(53,54)55)13-15-34(33)42(21-5-3-4-11-39(46)58-43-37(44)16-17-38(43)45)36(40)10-6-9-29-18-23-57-35-27-30(12-14-32(29)35)41(22-24-56-2)20-8-26-60(50,51)52/h6,9-10,12-15,18,23,27-28H,3-5,7-8,11,16-17,19-22,24-26H2,1-2H3,(H2-,47,48,49,50,51,52,53,54,55)/p+1.

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

[4-[(E,3E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium has a molecular weight of 909.05 g/mol, XLogP of 3.84, 21 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E,3E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-3-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-(2-methoxyethyl)-(3-sulfopropyl)azanium is sourced from PubChem (CID 140697243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).