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

C37H41F4N3O14S3 — CID 59147948

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

3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonate (PubChem CID 59147948) has the molecular formula C37H41F4N3O14S3 and a molecular weight of 923.93 g/mol. Its IUPAC name is 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonate.

Molecular Properties

• Compound Name: 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonate
• PubChem CID: 59147948
• Molecular Formula: C37H41F4N3O14S3
• Molecular Weight: 923.93 g/mol
• Exact Mass: 923.17
• IUPAC Name: 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonate
• SMILES: CC1(CCCCS(=O)(=O)O)/C(=C\C=C\c2oc3cc(S(=O)(=O)[O-])ccc3[n+]2CCCCCC(=O)ON2C(=O)CCC2=O)N(CCCCS(=O)(=O)O)c2c(F)c(F)c(F)c(F)c21
• InChI: InChI=1S/C37H41F4N3O14S3/c1-37(17-4-7-20-59(48,49)50)26(43(19-6-8-21-60(51,52)53)36-31(37)32(38)33(39)34(40)35(36)41)10-9-11-29-42(24-14-13-23(61(54,55)56)22-25(24)57-29)18-5-2-3-12-30(47)58-44-27(45)15-16-28(44)46/h9-11,13-14,22H,2-8,12,15-21H2,1H3,(H2-,48,49,50,51,52,53,54,55,56)
• InChIKey: HFIYLXFGGUEGNJ-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 249.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.93
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonate?

The IUPAC name of 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonate (CID 59147948) is 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonate.

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

The canonical SMILES for 3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonate is CC1(CCCCS(=O)(=O)O)/C(=C\C=C\c2oc3cc(S(=O)(=O)[O-])ccc3[n+]2CCCCCC(=O)ON2C(=O)CCC2=O)N(CCCCS(=O)(=O)O)c2c(F)c(F)c(F)c(F)c21.

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

The InChIKey is HFIYLXFGGUEGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41F4N3O14S3/c1-37(17-4-7-20-59(48,49)50)26(43(19-6-8-21-60(51,52)53)36-31(37)32(38)33(39)34(40)35(36)41)10-9-11-29-42(24-14-13-23(61(54,55)56)22-25(24)57-29)18-5-2-3-12-30(47)58-44-27(45)15-16-28(44)46/h9-11,13-14,22H,2-8,12,15-21H2,1H3,(H2-,48,49,50,51,52,53,54,55,56).

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

3-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-2-[(E,3E)-3-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonate has a molecular weight of 923.93 g/mol, XLogP of 4.75, 20 rotatable bonds, 2 hydrogen bond donors, and 13 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-[4,5,6,7-tetrafluoro-3-methyl-1,3-bis(4-sulfobutyl)indol-2-ylidene]prop-1-enyl]-1,3-benzoxazol-3-ium-6-sulfonate is sourced from PubChem (CID 59147948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).