3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[(3E)-4,5,6,7-tetrafluoro-1-(4-sulfobutyl)-3-(4-sulfobutylidene)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonic acid

C36H38F4N3O14S3+ — CID 89278995

About 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[(3E)-4,5,6,7-tetrafluoro-1-(4-sulfobutyl)-3-(4-sulfobutylidene)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonic acid

3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[(3E)-4,5,6,7-tetrafluoro-1-(4-sulfobutyl)-3-(4-sulfobutylidene)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonic acid (PubChem CID 89278995) has the molecular formula C36H38F4N3O14S3+ and a molecular weight of 908.90 g/mol. Its IUPAC name is 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[(3E)-4,5,6,7-tetrafluoro-1-(4-sulfobutyl)-3-(4-sulfobutylidene)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonic acid.

Molecular Properties

• Compound Name: 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[(3E)-4,5,6,7-tetrafluoro-1-(4-sulfobutyl)-3-(4-sulfobutylidene)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonic acid
• PubChem CID: 89278995
• Molecular Formula: C36H38F4N3O14S3+
• Molecular Weight: 908.90 g/mol
• Exact Mass: 908.14
• IUPAC Name: 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[(3E)-4,5,6,7-tetrafluoro-1-(4-sulfobutyl)-3-(4-sulfobutylidene)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonic acid
• SMILES: O=C(CCCCC[n+]1c(/C=C/C=c2\c(=C\CCCS(=O)(=O)O)c3c(F)c(F)c(F)c(F)c3n2CCCCS(=O)(=O)O)oc2cc(S(=O)(=O)O)ccc21)ON1C(=O)CCC1=O
• InChI: InChI=1S/C36H37F4N3O14S3/c37-32-31-23(9-3-6-19-58(47,48)49)24(42(18-5-7-20-59(50,51)52)36(31)35(40)34(39)33(32)38)10-8-11-29-41(25-14-13-22(60(53,54)55)21-26(25)56-29)17-4-1-2-12-30(46)57-43-27(44)15-16-28(43)45/h8-11,13-14,21H,1-7,12,15-20H2,(H2-,47,48,49,50,51,52,53,54,55)/p+1/b23-9-
• InChIKey: ORVHQURQIWFOAL-AQHIEDMUSA-O
• XLogP: 3.26
• TPSA: 248.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.90
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[(3E)-4,5,6,7-tetrafluoro-1-(4-sulfobutyl)-3-(4-sulfobutylidene)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonic acid?

The IUPAC name of 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[(3E)-4,5,6,7-tetrafluoro-1-(4-sulfobutyl)-3-(4-sulfobutylidene)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonic acid (CID 89278995) is 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[(3E)-4,5,6,7-tetrafluoro-1-(4-sulfobutyl)-3-(4-sulfobutylidene)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonic acid.

What is the SMILES notation for 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[(3E)-4,5,6,7-tetrafluoro-1-(4-sulfobutyl)-3-(4-sulfobutylidene)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonic acid?

The canonical SMILES for 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[(3E)-4,5,6,7-tetrafluoro-1-(4-sulfobutyl)-3-(4-sulfobutylidene)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonic acid is O=C(CCCCC[n+]1c(/C=C/C=c2\c(=C\CCCS(=O)(=O)O)c3c(F)c(F)c(F)c(F)c3n2CCCCS(=O)(=O)O)oc2cc(S(=O)(=O)O)ccc21)ON1C(=O)CCC1=O.

What is the InChIKey of 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[(3E)-4,5,6,7-tetrafluoro-1-(4-sulfobutyl)-3-(4-sulfobutylidene)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonic acid?

The InChIKey is ORVHQURQIWFOAL-AQHIEDMUSA-O. The full InChI is InChI=1S/C36H37F4N3O14S3/c37-32-31-23(9-3-6-19-58(47,48)49)24(42(18-5-7-20-59(50,51)52)36(31)35(40)34(39)33(32)38)10-8-11-29-41(25-14-13-22(60(53,54)55)21-26(25)56-29)17-4-1-2-12-30(46)57-43-27(44)15-16-28(43)45/h8-11,13-14,21H,1-7,12,15-20H2,(H2-,47,48,49,50,51,52,53,54,55)/p+1/b23-9-.

What are the key properties of 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[(3E)-4,5,6,7-tetrafluoro-1-(4-sulfobutyl)-3-(4-sulfobutylidene)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonic acid?

3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[(3E)-4,5,6,7-tetrafluoro-1-(4-sulfobutyl)-3-(4-sulfobutylidene)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonic acid has a molecular weight of 908.90 g/mol, XLogP of 3.26, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[(3E)-4,5,6,7-tetrafluoro-1-(4-sulfobutyl)-3-(4-sulfobutylidene)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonic acid is sourced from PubChem (CID 89278995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).