[4-tert-butyl-2-[(E,3E)-3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium

C52H74N3O20S3+ — CID 140697234

About [4-tert-butyl-2-[(E,3E)-3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium

[4-tert-butyl-2-[(E,3E)-3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium (PubChem CID 140697234) has the molecular formula C52H74N3O20S3+ and a molecular weight of 1157.37 g/mol. Its IUPAC name is [4-tert-butyl-2-[(E,3E)-3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium.

Molecular Properties

• Compound Name: [4-tert-butyl-2-[(E,3E)-3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium
• PubChem CID: 140697234
• Molecular Formula: C52H74N3O20S3+
• Molecular Weight: 1157.37 g/mol
• Exact Mass: 1156.40
• IUPAC Name: [4-tert-butyl-2-[(E,3E)-3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium
• SMILES: COCCOCCOCCOCCOCCOCC/[N+](CCCS(=O)(=O)O)=c1/ccc2c(C(C)(C)C)cc(/C=C/C=C3/N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCC(=O)ON3C(=O)CCC3=O)oc-2c1
• InChI: InChI=1S/C52H73N3O20S3/c1-51(2,3)43-37-40(74-46-36-39(13-15-42(43)46)53(20-8-34-76(59,60)61)22-23-69-26-27-71-30-31-73-33-32-72-29-28-70-25-24-68-5)10-6-11-47-52(4,19-7-12-50(58)75-55-48(56)17-18-49(55)57)44-38-41(78(65,66)67)14-16-45(44)54(47)21-9-35-77(62,63)64/h6,10-11,13-16,36-38H,7-9,12,17-35H2,1-5H3,(H2-,59,60,61,62,63,64,65,66,67)/p+1
• InChIKey: RNKWBQOYBOZAOK-UHFFFAOYSA-O
• XLogP: 4.44
• TPSA: 301.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 34
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1157.37
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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-tert-butyl-2-[(E,3E)-3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium?

The IUPAC name of [4-tert-butyl-2-[(E,3E)-3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium (CID 140697234) is [4-tert-butyl-2-[(E,3E)-3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium.

What is the SMILES notation for [4-tert-butyl-2-[(E,3E)-3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium?

The canonical SMILES for [4-tert-butyl-2-[(E,3E)-3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium is COCCOCCOCCOCCOCCOCC/[N+](CCCS(=O)(=O)O)=c1/ccc2c(C(C)(C)C)cc(/C=C/C=C3/N(CCCS(=O)(=O)O)c4ccc(S(=O)(=O)O)cc4C3(C)CCCC(=O)ON3C(=O)CCC3=O)oc-2c1.

What is the InChIKey of [4-tert-butyl-2-[(E,3E)-3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium?

The InChIKey is RNKWBQOYBOZAOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C52H73N3O20S3/c1-51(2,3)43-37-40(74-46-36-39(13-15-42(43)46)53(20-8-34-76(59,60)61)22-23-69-26-27-71-30-31-73-33-32-72-29-28-70-25-24-68-5)10-6-11-47-52(4,19-7-12-50(58)75-55-48(56)17-18-49(55)57)44-38-41(78(65,66)67)14-16-45(44)54(47)21-9-35-77(62,63)64/h6,10-11,13-16,36-38H,7-9,12,17-35H2,1-5H3,(H2-,59,60,61,62,63,64,65,66,67)/p+1.

What are the key properties of [4-tert-butyl-2-[(E,3E)-3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium?

[4-tert-butyl-2-[(E,3E)-3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium has a molecular weight of 1157.37 g/mol, XLogP of 4.44, 34 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [4-tert-butyl-2-[(E,3E)-3-[3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-2-ylidene]prop-1-enyl]chromen-7-ylidene]-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-(3-sulfopropyl)azanium is sourced from PubChem (CID 140697234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).