[4-tert-butyl-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfo-2H-indol-2-yl]prop-1-enyl]-8,8a-dihydrochromen-7-ylidene]-diethylazanium

C42H58N3O9S+ — CID 163729945

About [4-tert-butyl-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfo-2H-indol-2-yl]prop-1-enyl]-8,8a-dihydrochromen-7-ylidene]-diethylazanium

[4-tert-butyl-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfo-2H-indol-2-yl]prop-1-enyl]-8,8a-dihydrochromen-7-ylidene]-diethylazanium (PubChem CID 163729945) has the molecular formula C42H58N3O9S+ and a molecular weight of 781.00 g/mol. Its IUPAC name is [4-tert-butyl-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfo-2H-indol-2-yl]prop-1-enyl]-8,8a-dihydrochromen-7-ylidene]-diethylazanium.

Molecular Properties

• Compound Name: [4-tert-butyl-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfo-2H-indol-2-yl]prop-1-enyl]-8,8a-dihydrochromen-7-ylidene]-diethylazanium
• PubChem CID: 163729945
• Molecular Formula: C42H58N3O9S+
• Molecular Weight: 781.00 g/mol
• Exact Mass: 780.39
• IUPAC Name: [4-tert-butyl-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfo-2H-indol-2-yl]prop-1-enyl]-8,8a-dihydrochromen-7-ylidene]-diethylazanium
• SMILES: CC[N+](CC)=C1C=CC2=C(C(C)(C)C)C=C(/C=C/CC3N(CCCCCC(=O)ON4C(=O)CCC4=O)c4ccc(S(=O)(=O)O)cc4C3(C)CCOC)OC2C1
• InChI: InChI=1S/C42H57N3O9S/c1-8-43(9-2)29-17-19-32-33(41(3,4)5)27-30(53-36(32)26-29)14-13-15-37-42(6,23-25-52-7)34-28-31(55(49,50)51)18-20-35(34)44(37)24-12-10-11-16-40(48)54-45-38(46)21-22-39(45)47/h13-14,17-20,27-28,36-37H,8-12,15-16,21-26H2,1-7H3/p+1/b14-13+
• InChIKey: KYTOKFNRLVJEEB-BUHFOSPRSA-O
• XLogP: 6.61
• TPSA: 142.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.00
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfo-2H-indol-2-yl]prop-1-enyl]-8,8a-dihydrochromen-7-ylidene]-diethylazanium?

The IUPAC name of [4-tert-butyl-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfo-2H-indol-2-yl]prop-1-enyl]-8,8a-dihydrochromen-7-ylidene]-diethylazanium (CID 163729945) is [4-tert-butyl-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfo-2H-indol-2-yl]prop-1-enyl]-8,8a-dihydrochromen-7-ylidene]-diethylazanium.

What is the SMILES notation for [4-tert-butyl-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfo-2H-indol-2-yl]prop-1-enyl]-8,8a-dihydrochromen-7-ylidene]-diethylazanium?

The canonical SMILES for [4-tert-butyl-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfo-2H-indol-2-yl]prop-1-enyl]-8,8a-dihydrochromen-7-ylidene]-diethylazanium is CC[N+](CC)=C1C=CC2=C(C(C)(C)C)C=C(/C=C/CC3N(CCCCCC(=O)ON4C(=O)CCC4=O)c4ccc(S(=O)(=O)O)cc4C3(C)CCOC)OC2C1.

What is the InChIKey of [4-tert-butyl-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfo-2H-indol-2-yl]prop-1-enyl]-8,8a-dihydrochromen-7-ylidene]-diethylazanium?

The InChIKey is KYTOKFNRLVJEEB-BUHFOSPRSA-O. The full InChI is InChI=1S/C42H57N3O9S/c1-8-43(9-2)29-17-19-32-33(41(3,4)5)27-30(53-36(32)26-29)14-13-15-37-42(6,23-25-52-7)34-28-31(55(49,50)51)18-20-35(34)44(37)24-12-10-11-16-40(48)54-45-38(46)21-22-39(45)47/h13-14,17-20,27-28,36-37H,8-12,15-16,21-26H2,1-7H3/p+1/b14-13+.

What are the key properties of [4-tert-butyl-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfo-2H-indol-2-yl]prop-1-enyl]-8,8a-dihydrochromen-7-ylidene]-diethylazanium?

[4-tert-butyl-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfo-2H-indol-2-yl]prop-1-enyl]-8,8a-dihydrochromen-7-ylidene]-diethylazanium has a molecular weight of 781.00 g/mol, XLogP of 6.61, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-tert-butyl-2-[(E)-3-[1-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-(2-methoxyethyl)-3-methyl-5-sulfo-2H-indol-2-yl]prop-1-enyl]-8,8a-dihydrochromen-7-ylidene]-diethylazanium is sourced from PubChem (CID 163729945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).