(2E)-2-[[3-[[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2,4-dioxocyclobutyl]methylidene]-3-(3-sulfopropyl)-1,3-benzoxazole-6-sulfonic acid

C38H42N3O19S4+ — CID 10463642

About (2E)-2-[[3-[[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2,4-dioxocyclobutyl]methylidene]-3-(3-sulfopropyl)-1,3-benzoxazole-6-sulfonic acid

(2E)-2-[[3-[[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2,4-dioxocyclobutyl]methylidene]-3-(3-sulfopropyl)-1,3-benzoxazole-6-sulfonic acid (PubChem CID 10463642) has the molecular formula C38H42N3O19S4+ and a molecular weight of 973.02 g/mol. Its IUPAC name is (2E)-2-[[3-[[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2,4-dioxocyclobutyl]methylidene]-3-(3-sulfopropyl)-1,3-benzoxazole-6-sulfonic acid.

Molecular Properties

• Compound Name: (2E)-2-[[3-[[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2,4-dioxocyclobutyl]methylidene]-3-(3-sulfopropyl)-1,3-benzoxazole-6-sulfonic acid
• PubChem CID: 10463642
• Molecular Formula: C38H42N3O19S4+
• Molecular Weight: 973.02 g/mol
• Exact Mass: 972.13
• IUPAC Name: (2E)-2-[[3-[[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2,4-dioxocyclobutyl]methylidene]-3-(3-sulfopropyl)-1,3-benzoxazole-6-sulfonic acid
• SMILES: CC1(CCCCCC(=O)ON2C(=O)CCC2=O)C(C=C2C(=O)C(/C=C3/Oc4cc(S(=O)(=O)O)ccc4N3CCCS(=O)(=O)O)C2=O)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C38H41N3O19S4/c1-38(14-4-2-3-7-35(44)60-41-32(42)12-13-33(41)43)27-19-23(63(53,54)55)8-10-28(27)39(15-5-17-61(47,48)49)31(38)21-25-36(45)26(37(25)46)22-34-40(16-6-18-62(50,51)52)29-11-9-24(64(56,57)58)20-30(29)59-34/h8-11,19-22,26H,2-7,12-18H2,1H3,(H3-,47,48,49,50,51,52,53,54,55,56,57,58)/p+1/b25-21-,34-22+
• InChIKey: GWVHKMOEJHRRTK-WTBIEHCRSA-O
• XLogP: 2.08
• TPSA: 330.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.02
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[3-[[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2,4-dioxocyclobutyl]methylidene]-3-(3-sulfopropyl)-1,3-benzoxazole-6-sulfonic acid?

The IUPAC name of (2E)-2-[[3-[[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2,4-dioxocyclobutyl]methylidene]-3-(3-sulfopropyl)-1,3-benzoxazole-6-sulfonic acid (CID 10463642) is (2E)-2-[[3-[[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2,4-dioxocyclobutyl]methylidene]-3-(3-sulfopropyl)-1,3-benzoxazole-6-sulfonic acid.

What is the SMILES notation for (2E)-2-[[3-[[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2,4-dioxocyclobutyl]methylidene]-3-(3-sulfopropyl)-1,3-benzoxazole-6-sulfonic acid?

The canonical SMILES for (2E)-2-[[3-[[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2,4-dioxocyclobutyl]methylidene]-3-(3-sulfopropyl)-1,3-benzoxazole-6-sulfonic acid is CC1(CCCCCC(=O)ON2C(=O)CCC2=O)C(C=C2C(=O)C(/C=C3/Oc4cc(S(=O)(=O)O)ccc4N3CCCS(=O)(=O)O)C2=O)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of (2E)-2-[[3-[[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2,4-dioxocyclobutyl]methylidene]-3-(3-sulfopropyl)-1,3-benzoxazole-6-sulfonic acid?

The InChIKey is GWVHKMOEJHRRTK-WTBIEHCRSA-O. The full InChI is InChI=1S/C38H41N3O19S4/c1-38(14-4-2-3-7-35(44)60-41-32(42)12-13-33(41)43)27-19-23(63(53,54)55)8-10-28(27)39(15-5-17-61(47,48)49)31(38)21-25-36(45)26(37(25)46)22-34-40(16-6-18-62(50,51)52)29-11-9-24(64(56,57)58)20-30(29)59-34/h8-11,19-22,26H,2-7,12-18H2,1H3,(H3-,47,48,49,50,51,52,53,54,55,56,57,58)/p+1/b25-21-,34-22+.

What are the key properties of (2E)-2-[[3-[[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2,4-dioxocyclobutyl]methylidene]-3-(3-sulfopropyl)-1,3-benzoxazole-6-sulfonic acid?

(2E)-2-[[3-[[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2,4-dioxocyclobutyl]methylidene]-3-(3-sulfopropyl)-1,3-benzoxazole-6-sulfonic acid has a molecular weight of 973.02 g/mol, XLogP of 2.08, 19 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[[3-[[3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-3-methyl-5-sulfo-1-(3-sulfopropyl)indol-1-ium-2-yl]methylidene]-2,4-dioxocyclobutyl]methylidene]-3-(3-sulfopropyl)-1,3-benzoxazole-6-sulfonic acid is sourced from PubChem (CID 10463642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).