(2E)-2-[(E)-3-[3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-[[4-[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]phenyl]methyl]-3,3-dimethylindole-5-sulfonate

C47H42N4O12S — CID 140579385

About (2E)-2-[(E)-3-[3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-[[4-[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]phenyl]methyl]-3,3-dimethylindole-5-sulfonate

(2E)-2-[(E)-3-[3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-[[4-[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]phenyl]methyl]-3,3-dimethylindole-5-sulfonate (PubChem CID 140579385) has the molecular formula C47H42N4O12S and a molecular weight of 886.94 g/mol. Its IUPAC name is (2E)-2-[(E)-3-[3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-[[4-[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]phenyl]methyl]-3,3-dimethylindole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(E)-3-[3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-[[4-[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]phenyl]methyl]-3,3-dimethylindole-5-sulfonate
• PubChem CID: 140579385
• Molecular Formula: C47H42N4O12S
• Molecular Weight: 886.94 g/mol
• Exact Mass: 886.25
• IUPAC Name: (2E)-2-[(E)-3-[3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-[[4-[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]phenyl]methyl]-3,3-dimethylindole-5-sulfonate
• SMILES: CC(C(=O)ON1C(=O)CCC1=O)c1ccc(CN2/C(=C/C=C/c3oc4ccccc4[n+]3Cc3ccc(CC(=O)ON4C(=O)CCC4=O)cc3)C(C)(C)c3cc(S(=O)(=O)[O-])ccc32)cc1
• InChI: InChI=1S/C47H42N4O12S/c1-29(46(57)63-51-42(54)23-24-43(51)55)33-17-15-32(16-18-33)27-48-36-20-19-34(64(58,59)60)26-35(36)47(2,3)39(48)9-6-10-44-49(37-7-4-5-8-38(37)61-44)28-31-13-11-30(12-14-31)25-45(56)62-50-40(52)21-22-41(50)53/h4-20,26,29H,21-25,27-28H2,1-3H3
• InChIKey: PJEXBZFVUPQAPV-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 204.82 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.94
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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 (2E)-2-[(E)-3-[3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-[[4-[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]phenyl]methyl]-3,3-dimethylindole-5-sulfonate?

The IUPAC name of (2E)-2-[(E)-3-[3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-[[4-[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]phenyl]methyl]-3,3-dimethylindole-5-sulfonate (CID 140579385) is (2E)-2-[(E)-3-[3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-[[4-[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]phenyl]methyl]-3,3-dimethylindole-5-sulfonate.

What is the SMILES notation for (2E)-2-[(E)-3-[3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-[[4-[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]phenyl]methyl]-3,3-dimethylindole-5-sulfonate?

The canonical SMILES for (2E)-2-[(E)-3-[3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-[[4-[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]phenyl]methyl]-3,3-dimethylindole-5-sulfonate is CC(C(=O)ON1C(=O)CCC1=O)c1ccc(CN2/C(=C/C=C/c3oc4ccccc4[n+]3Cc3ccc(CC(=O)ON4C(=O)CCC4=O)cc3)C(C)(C)c3cc(S(=O)(=O)[O-])ccc32)cc1.

What is the InChIKey of (2E)-2-[(E)-3-[3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-[[4-[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]phenyl]methyl]-3,3-dimethylindole-5-sulfonate?

The InChIKey is PJEXBZFVUPQAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42N4O12S/c1-29(46(57)63-51-42(54)23-24-43(51)55)33-17-15-32(16-18-33)27-48-36-20-19-34(64(58,59)60)26-35(36)47(2,3)39(48)9-6-10-44-49(37-7-4-5-8-38(37)61-44)28-31-13-11-30(12-14-31)25-45(56)62-50-40(52)21-22-41(50)53/h4-20,26,29H,21-25,27-28H2,1-3H3.

What are the key properties of (2E)-2-[(E)-3-[3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-[[4-[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]phenyl]methyl]-3,3-dimethylindole-5-sulfonate?

(2E)-2-[(E)-3-[3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-[[4-[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]phenyl]methyl]-3,3-dimethylindole-5-sulfonate has a molecular weight of 886.94 g/mol, XLogP of 5.43, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-[3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]methyl]-1,3-benzoxazol-3-ium-2-yl]prop-2-enylidene]-1-[[4-[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxopropan-2-yl]phenyl]methyl]-3,3-dimethylindole-5-sulfonate is sourced from PubChem (CID 140579385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).