sodium;(2Z)-2-[(E)-3-(7-diethylazaniumylidene-3-methyl-4-phenylchromen-2-yl)prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate;1-hydroxypyrrolidine-2,5-dione

C47H51N4NaO14S2 — CID 159038415

About sodium;(2Z)-2-[(E)-3-(7-diethylazaniumylidene-3-methyl-4-phenylchromen-2-yl)prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate;1-hydroxypyrrolidine-2,5-dione

sodium;(2Z)-2-[(E)-3-(7-diethylazaniumylidene-3-methyl-4-phenylchromen-2-yl)prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate;1-hydroxypyrrolidine-2,5-dione (PubChem CID 159038415) has the molecular formula C47H51N4NaO14S2 and a molecular weight of 983.06 g/mol. Its IUPAC name is sodium;(2Z)-2-[(E)-3-(7-diethylazaniumylidene-3-methyl-4-phenylchromen-2-yl)prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate;1-hydroxypyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: sodium;(2Z)-2-[(E)-3-(7-diethylazaniumylidene-3-methyl-4-phenylchromen-2-yl)prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate;1-hydroxypyrrolidine-2,5-dione
• PubChem CID: 159038415
• Molecular Formula: C47H51N4NaO14S2
• Molecular Weight: 983.06 g/mol
• Exact Mass: 982.27
• IUPAC Name: sodium;(2Z)-2-[(E)-3-(7-diethylazaniumylidene-3-methyl-4-phenylchromen-2-yl)prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate;1-hydroxypyrrolidine-2,5-dione
• SMILES: CC[N+](CC)=c1ccc2c(-c3ccccc3)c(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.O=C1CCC(=O)N1O.[Na+]
• InChI: InChI=1S/C43H47N3O11S2.C4H5NO3.Na/c1-5-44(6-2)31-18-20-33-37(27-31)56-36(29(3)42(33)30-13-8-7-9-14-30)15-10-16-38-43(4,24-11-17-41(49)57-46-39(47)22-23-40(46)48)34-28-32(59(53,54)55)19-21-35(34)45(38)25-12-26-58(50,51)52;6-3-1-2-4(7)5(3)8;/h7-10,13-16,18-21,27-28H,5-6,11-12,17,22-26H2,1-4H3,(H-,50,51,52,53,54,55);8H,1-2H2;/q;;+1/p-1
• InChIKey: CAEHUTMRPVZMTN-UHFFFAOYSA-M
• XLogP: 1.99
• TPSA: 255.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	983.06
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', '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 sodium;(2Z)-2-[(E)-3-(7-diethylazaniumylidene-3-methyl-4-phenylchromen-2-yl)prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate;1-hydroxypyrrolidine-2,5-dione?

The IUPAC name of sodium;(2Z)-2-[(E)-3-(7-diethylazaniumylidene-3-methyl-4-phenylchromen-2-yl)prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate;1-hydroxypyrrolidine-2,5-dione (CID 159038415) is sodium;(2Z)-2-[(E)-3-(7-diethylazaniumylidene-3-methyl-4-phenylchromen-2-yl)prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate;1-hydroxypyrrolidine-2,5-dione.

What is the SMILES notation for sodium;(2Z)-2-[(E)-3-(7-diethylazaniumylidene-3-methyl-4-phenylchromen-2-yl)prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate;1-hydroxypyrrolidine-2,5-dione?

The canonical SMILES for sodium;(2Z)-2-[(E)-3-(7-diethylazaniumylidene-3-methyl-4-phenylchromen-2-yl)prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate;1-hydroxypyrrolidine-2,5-dione is CC[N+](CC)=c1ccc2c(-c3ccccc3)c(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.O=C1CCC(=O)N1O.[Na+].

What is the InChIKey of sodium;(2Z)-2-[(E)-3-(7-diethylazaniumylidene-3-methyl-4-phenylchromen-2-yl)prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate;1-hydroxypyrrolidine-2,5-dione?

The InChIKey is CAEHUTMRPVZMTN-UHFFFAOYSA-M. The full InChI is InChI=1S/C43H47N3O11S2.C4H5NO3.Na/c1-5-44(6-2)31-18-20-33-37(27-31)56-36(29(3)42(33)30-13-8-7-9-14-30)15-10-16-38-43(4,24-11-17-41(49)57-46-39(47)22-23-40(46)48)34-28-32(59(53,54)55)19-21-35(34)45(38)25-12-26-58(50,51)52;6-3-1-2-4(7)5(3)8;/h7-10,13-16,18-21,27-28H,5-6,11-12,17,22-26H2,1-4H3,(H-,50,51,52,53,54,55);8H,1-2H2;/q;;+1/p-1.

What are the key properties of sodium;(2Z)-2-[(E)-3-(7-diethylazaniumylidene-3-methyl-4-phenylchromen-2-yl)prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate;1-hydroxypyrrolidine-2,5-dione?

sodium;(2Z)-2-[(E)-3-(7-diethylazaniumylidene-3-methyl-4-phenylchromen-2-yl)prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate;1-hydroxypyrrolidine-2,5-dione has a molecular weight of 983.06 g/mol, XLogP of 1.99, 15 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(2Z)-2-[(E)-3-(7-diethylazaniumylidene-3-methyl-4-phenylchromen-2-yl)prop-2-enylidene]-3-[4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxobutyl]-3-methyl-1-(3-sulfonatopropyl)indole-5-sulfonate;1-hydroxypyrrolidine-2,5-dione is sourced from PubChem (CID 159038415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).