(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole;ethyl sulfate

C35H34N2O6S — CID 10864994

IUPAC(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole;ethyl sulfate
SMILESCCN1/C(=C/C=C/c2oc3ccc(-c4ccccc4)cc3[n+]2CC)Oc2ccc(-c3ccccc3)cc21.CCOS(=O)(=O)[O-]
InChIInChI=1S/C33H29N2O2.C2H6O4S/c1-3-34-28-22-26(24-12-7-5-8-13-24)18-20-30(28)36-32(34)16-11-17-33-35(4-2)29-23-27(19-21-31(29)37-33)25-14-9-6-10-15-25;1-2-6-7(3,4)5/h5-23H,3-4H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyNSPWDHRUHGREHB-UHFFFAOYSA-M
MW610.73 g/mol
LogP7.33
Rot. Bonds8

About (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole;ethyl sulfate

(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole;ethyl sulfate (PubChem CID 10864994) has the molecular formula C35H34N2O6S and a molecular weight of 610.73 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole;ethyl sulfate.

Molecular Properties

Compound Name(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole;ethyl sulfate
PubChem CID10864994
Molecular FormulaC35H34N2O6S
Molecular Weight610.73 g/mol
Exact Mass610.21
IUPAC Name(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole;ethyl sulfate
SMILESCCN1/C(=C/C=C/c2oc3ccc(-c4ccccc4)cc3[n+]2CC)Oc2ccc(-c3ccccc3)cc21.CCOS(=O)(=O)[O-]
InChIInChI=1S/C33H29N2O2.C2H6O4S/c1-3-34-28-22-26(24-12-7-5-8-13-24)18-20-30(28)36-32(34)16-11-17-33-35(4-2)29-23-27(19-21-31(29)37-33)25-14-9-6-10-15-25;1-2-6-7(3,4)5/h5-23H,3-4H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1
InChIKeyNSPWDHRUHGREHB-UHFFFAOYSA-M
XLogP7.33
TPSA95.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.73
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole;ethyl sulfate?
The IUPAC name of (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole;ethyl sulfate (CID 10864994) is (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole;ethyl sulfate.
What is the SMILES notation for (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole;ethyl sulfate?
The canonical SMILES for (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole;ethyl sulfate is CCN1/C(=C/C=C/c2oc3ccc(-c4ccccc4)cc3[n+]2CC)Oc2ccc(-c3ccccc3)cc21.CCOS(=O)(=O)[O-].
What is the InChIKey of (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole;ethyl sulfate?
The InChIKey is NSPWDHRUHGREHB-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H29N2O2.C2H6O4S/c1-3-34-28-22-26(24-12-7-5-8-13-24)18-20-30(28)36-32(34)16-11-17-33-35(4-2)29-23-27(19-21-31(29)37-33)25-14-9-6-10-15-25;1-2-6-7(3,4)5/h5-23H,3-4H2,1-2H3;2H2,1H3,(H,3,4,5)/q+1;/p-1.
What are the key properties of (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole;ethyl sulfate?
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole;ethyl sulfate has a molecular weight of 610.73 g/mol, XLogP of 7.33, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)prop-2-enylidene]-5-phenyl-1,3-benzoxazole;ethyl sulfate is sourced from PubChem (CID 10864994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).