1-[2-[4-methoxy-4-oxo-2-[[1-(sulfomethyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid

C37H25N2O12S2+ — CID 59044457

IUPAC1-[2-[4-methoxy-4-oxo-2-[[1-(sulfomethyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid
SMILESC=C=C=C(N1C(=CC(=Cc2oc3cc4c(cc3[n+]2CS(=O)(=O)O)oc2ccccc24)CC(=O)OC)Oc2cc3c(cc21)oc1ccccc13)S(=O)(=O)O
InChIInChI=1S/C37H24N2O12S2/c1-3-8-36(53(44,45)46)39-27-19-31-25(23-10-5-7-12-29(23)49-31)17-33(27)51-35(39)14-21(15-37(40)47-2)13-34-38(20-52(41,42)43)26-18-30-24(16-32(26)50-34)22-9-4-6-11-28(22)48-30/h4-7,9-14,16-19H,1,15,20H2,2H3,(H-,41,42,43,44,45,46)/p+1
InChIKeyPMHKQWRRIUGHBQ-UHFFFAOYSA-O
MW753.74 g/mol
LogP6.72
Rot. Bonds8

About 1-[2-[4-methoxy-4-oxo-2-[[1-(sulfomethyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid

1-[2-[4-methoxy-4-oxo-2-[[1-(sulfomethyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid (PubChem CID 59044457) has the molecular formula C37H25N2O12S2+ and a molecular weight of 753.74 g/mol. Its IUPAC name is 1-[2-[4-methoxy-4-oxo-2-[[1-(sulfomethyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid.

Molecular Properties

Compound Name1-[2-[4-methoxy-4-oxo-2-[[1-(sulfomethyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid
PubChem CID59044457
Molecular FormulaC37H25N2O12S2+
Molecular Weight753.74 g/mol
Exact Mass753.08
IUPAC Name1-[2-[4-methoxy-4-oxo-2-[[1-(sulfomethyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid
SMILESC=C=C=C(N1C(=CC(=Cc2oc3cc4c(cc3[n+]2CS(=O)(=O)O)oc2ccccc24)CC(=O)OC)Oc2cc3c(cc21)oc1ccccc13)S(=O)(=O)O
InChIInChI=1S/C37H24N2O12S2/c1-3-8-36(53(44,45)46)39-27-19-31-25(23-10-5-7-12-29(23)49-31)17-33(27)51-35(39)14-21(15-37(40)47-2)13-34-38(20-52(41,42)43)26-18-30-24(16-32(26)50-34)22-9-4-6-11-28(22)48-30/h4-7,9-14,16-19H,1,15,20H2,2H3,(H-,41,42,43,44,45,46)/p+1
InChIKeyPMHKQWRRIUGHBQ-UHFFFAOYSA-O
XLogP6.72
TPSA190.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500753.74
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-[2-[4-methoxy-4-oxo-2-[[1-(sulfomethyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid with MolForge

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Related Compounds

1-[2-[2-(cyanomethyl)-3-[1-(sulfomethyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-1-ium-2-yl]prop-2-enylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid
CID 59044443
1-[2-[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid
CID 59044413
potassium 1-[2-[2-[[1-(sulfonatomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonate
CID 59044470
1-[9-methyl-2-[2-[[5-phenyl-3-(sulfonatomethyl)-1,3-benzoxazol-3-ium-2-yl]methylidene]butylidene]-[1,3]oxazolo[5,4-b]carbazol-3-yl]buta-1,2,3-triene-1-sulfonate
CID 59044421
4-[(2E)-2-[(2E)-4-ethoxy-2-[[9-methyl-3-(4-sulfobutyl)-[1,3]oxazolo[5,4-b]carbazol-3-ium-2-yl]methylidene]-4-oxobutylidene]-9-methyl-[1,3]oxazolo[5,4-b]carbazol-3-yl]butane-1-sulfonic acid
CID 21138345
[2-[2-[[5-chloro-3-(sulfomethyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]methanesulfonic acid
CID 72612159
1-[10-methyl-2-[2-[[10-methyl-3-(sulfomethyl)-[1,3]oxazolo[5,4-b]phenothiazin-2-ylidene]methyl]but-1-enyl]-[1,3]oxazolo[5,4-b]phenothiazin-3-ium-3-yl]buta-1,2,3-triene-1-sulfonic acid
CID 59044394
potassium 1-[2-[2-[[3-(sulfonatomethyl)-[1,4]benzodithiino[2,3-f][1,3]benzoxazol-2-ylidene]methyl]but-1-enyl]-[1,4]benzodithiino[2,3-f][1,3]benzoxazol-3-ium-3-yl]buta-1,2,3-triene-1-sulfonate
CID 59044487
[(2Z)-2-[(2E)-2-[[1-(sulfomethyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzoxazol-1-yl]methanesulfonic acid
CID 20697759
[2-[(E,3Z)-3-(3-ethyl-5-methoxy-1,3-benzoxazol-2-ylidene)-2-methylprop-1-enyl]-5-methoxy-1,3-benzoxazol-3-ium-3-yl]methanesulfonic acid
CID 59956146
3-[2-[(E)-2-[(Z)-(3-ethylbenzo[f][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[f][1,3]benzoxazol-3-ium-3-yl]propane-1-sulfonic acid
CID 14344129
potassium [(2E)-2-[(Z)-2-methyl-3-[1-(sulfomethyl)-[1]benzofuro[5,6-b][1]benzofuran-2-yl]prop-2-enylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]methanesulfonate
CID 59876857

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-methoxy-4-oxo-2-[[1-(sulfomethyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid?
The IUPAC name of 1-[2-[4-methoxy-4-oxo-2-[[1-(sulfomethyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid (CID 59044457) is 1-[2-[4-methoxy-4-oxo-2-[[1-(sulfomethyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid.
What is the SMILES notation for 1-[2-[4-methoxy-4-oxo-2-[[1-(sulfomethyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid?
The canonical SMILES for 1-[2-[4-methoxy-4-oxo-2-[[1-(sulfomethyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid is C=C=C=C(N1C(=CC(=Cc2oc3cc4c(cc3[n+]2CS(=O)(=O)O)oc2ccccc24)CC(=O)OC)Oc2cc3c(cc21)oc1ccccc13)S(=O)(=O)O.
What is the InChIKey of 1-[2-[4-methoxy-4-oxo-2-[[1-(sulfomethyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid?
The InChIKey is PMHKQWRRIUGHBQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H24N2O12S2/c1-3-8-36(53(44,45)46)39-27-19-31-25(23-10-5-7-12-29(23)49-31)17-33(27)51-35(39)14-21(15-37(40)47-2)13-34-38(20-52(41,42)43)26-18-30-24(16-32(26)50-34)22-9-4-6-11-28(22)48-30/h4-7,9-14,16-19H,1,15,20H2,2H3,(H-,41,42,43,44,45,46)/p+1.
What are the key properties of 1-[2-[4-methoxy-4-oxo-2-[[1-(sulfomethyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid?
1-[2-[4-methoxy-4-oxo-2-[[1-(sulfomethyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid has a molecular weight of 753.74 g/mol, XLogP of 6.72, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-methoxy-4-oxo-2-[[1-(sulfomethyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]-[1]benzofuro[2,3-f][1,3]benzoxazol-1-yl]buta-1,2,3-triene-1-sulfonic acid is sourced from PubChem (CID 59044457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).