(2Z)-2-[(2E,4E)-5-(4-tert-butyl-7-diethylazaniumylidenechromen-2-yl)penta-2,4-dienylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate

C42H50N3O11S2- — CID 140828820

About (2Z)-2-[(2E,4E)-5-(4-tert-butyl-7-diethylazaniumylidenechromen-2-yl)penta-2,4-dienylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate

(2Z)-2-[(2E,4E)-5-(4-tert-butyl-7-diethylazaniumylidenechromen-2-yl)penta-2,4-dienylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate (PubChem CID 140828820) has the molecular formula C42H50N3O11S2- and a molecular weight of 837.01 g/mol. Its IUPAC name is (2Z)-2-[(2E,4E)-5-(4-tert-butyl-7-diethylazaniumylidenechromen-2-yl)penta-2,4-dienylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: (2Z)-2-[(2E,4E)-5-(4-tert-butyl-7-diethylazaniumylidenechromen-2-yl)penta-2,4-dienylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate
• PubChem CID: 140828820
• Molecular Formula: C42H50N3O11S2-
• Molecular Weight: 837.01 g/mol
• Exact Mass: 836.29
• IUPAC Name: (2Z)-2-[(2E,4E)-5-(4-tert-butyl-7-diethylazaniumylidenechromen-2-yl)penta-2,4-dienylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate
• SMILES: CC[N+](CC)=c1ccc2c(C(C)(C)C)cc(/C=C/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/C42H51N3O11S2/c1-7-43(8-2)29-17-19-32-33(41(3,4)5)27-30(55-36(32)26-29)14-10-9-11-15-37-42(6,23-12-16-40(48)56-45-38(46)21-22-39(45)47)34-28-31(58(52,53)54)18-20-35(34)44(37)24-13-25-57(49,50)51/h9-11,14-15,17-20,26-28H,7-8,12-13,16,21-25H2,1-6H3,(H-,49,50,51,52,53,54)/p-1
• InChIKey: RKCIDKANLQLECZ-UHFFFAOYSA-M
• XLogP: 5.34
• TPSA: 197.47 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.01
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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 (2Z)-2-[(2E,4E)-5-(4-tert-butyl-7-diethylazaniumylidenechromen-2-yl)penta-2,4-dienylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate?

The IUPAC name of (2Z)-2-[(2E,4E)-5-(4-tert-butyl-7-diethylazaniumylidenechromen-2-yl)penta-2,4-dienylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate (CID 140828820) is (2Z)-2-[(2E,4E)-5-(4-tert-butyl-7-diethylazaniumylidenechromen-2-yl)penta-2,4-dienylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate.

What is the SMILES notation for (2Z)-2-[(2E,4E)-5-(4-tert-butyl-7-diethylazaniumylidenechromen-2-yl)penta-2,4-dienylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate?

The canonical SMILES for (2Z)-2-[(2E,4E)-5-(4-tert-butyl-7-diethylazaniumylidenechromen-2-yl)penta-2,4-dienylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate is CC[N+](CC)=c1ccc2c(C(C)(C)C)cc(/C=C/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 (2Z)-2-[(2E,4E)-5-(4-tert-butyl-7-diethylazaniumylidenechromen-2-yl)penta-2,4-dienylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate?

The InChIKey is RKCIDKANLQLECZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H51N3O11S2/c1-7-43(8-2)29-17-19-32-33(41(3,4)5)27-30(55-36(32)26-29)14-10-9-11-15-37-42(6,23-12-16-40(48)56-45-38(46)21-22-39(45)47)34-28-31(58(52,53)54)18-20-35(34)44(37)24-13-25-57(49,50)51/h9-11,14-15,17-20,26-28H,7-8,12-13,16,21-25H2,1-6H3,(H-,49,50,51,52,53,54)/p-1.

What are the key properties of (2Z)-2-[(2E,4E)-5-(4-tert-butyl-7-diethylazaniumylidenechromen-2-yl)penta-2,4-dienylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate?

(2Z)-2-[(2E,4E)-5-(4-tert-butyl-7-diethylazaniumylidenechromen-2-yl)penta-2,4-dienylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate has a molecular weight of 837.01 g/mol, XLogP of 5.34, 15 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2E,4E)-5-(4-tert-butyl-7-diethylazaniumylidenechromen-2-yl)penta-2,4-dienylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate is sourced from PubChem (CID 140828820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).