N,N-diethylethanamine;3-[(2Z)-2-[(E)-3-[5-methoxy-1-(3-sulfopropyl)thieno[2,3-e][1,3]benzothiazol-1-ium-2-yl]-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

C39H48N3O8S4+ — CID 126959858

IUPACN,N-diethylethanamine;3-[(2Z)-2-[(E)-3-[5-methoxy-1-(3-sulfopropyl)thieno[2,3-e][1,3]benzothiazol-1-ium-2-yl]-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
SMILESCCN(CC)CC.COc1cc2sc(/C=C(C)/C=C3\Oc4ccc(-c5ccccc5)cc4N3CCCS(=O)(=O)O)[n+](CCCS(=O)(=O)O)c2c2sccc12
InChIInChI=1S/C33H32N2O8S4.C6H15N/c1-22(19-31-35(14-7-17-47(39,40)41)32-29(45-31)21-28(42-2)25-12-15-44-33(25)32)18-30-34(13-6-16-46(36,37)38)26-20-24(10-11-27(26)43-30)23-8-4-3-5-9-23;1-4-7(5-2)6-3/h3-5,8-12,15,18-21H,6-7,13-14,16-17H2,1-2H3,(H-,36,37,38,39,40,41);4-6H2,1-3H3/p+1
InChIKeyIYRAWWVGQWLZRS-UHFFFAOYSA-O
MW815.09 g/mol
LogP8.13
Rot. Bonds15

About N,N-diethylethanamine;3-[(2Z)-2-[(E)-3-[5-methoxy-1-(3-sulfopropyl)thieno[2,3-e][1,3]benzothiazol-1-ium-2-yl]-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid

N,N-diethylethanamine;3-[(2Z)-2-[(E)-3-[5-methoxy-1-(3-sulfopropyl)thieno[2,3-e][1,3]benzothiazol-1-ium-2-yl]-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (PubChem CID 126959858) has the molecular formula C39H48N3O8S4+ and a molecular weight of 815.09 g/mol. Its IUPAC name is N,N-diethylethanamine;3-[(2Z)-2-[(E)-3-[5-methoxy-1-(3-sulfopropyl)thieno[2,3-e][1,3]benzothiazol-1-ium-2-yl]-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound NameN,N-diethylethanamine;3-[(2Z)-2-[(E)-3-[5-methoxy-1-(3-sulfopropyl)thieno[2,3-e][1,3]benzothiazol-1-ium-2-yl]-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
PubChem CID126959858
Molecular FormulaC39H48N3O8S4+
Molecular Weight815.09 g/mol
Exact Mass814.23
IUPAC NameN,N-diethylethanamine;3-[(2Z)-2-[(E)-3-[5-methoxy-1-(3-sulfopropyl)thieno[2,3-e][1,3]benzothiazol-1-ium-2-yl]-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
SMILESCCN(CC)CC.COc1cc2sc(/C=C(C)/C=C3\Oc4ccc(-c5ccccc5)cc4N3CCCS(=O)(=O)O)[n+](CCCS(=O)(=O)O)c2c2sccc12
InChIInChI=1S/C33H32N2O8S4.C6H15N/c1-22(19-31-35(14-7-17-47(39,40)41)32-29(45-31)21-28(42-2)25-12-15-44-33(25)32)18-30-34(13-6-16-46(36,37)38)26-20-24(10-11-27(26)43-30)23-8-4-3-5-9-23;1-4-7(5-2)6-3/h3-5,8-12,15,18-21H,6-7,13-14,16-17H2,1-2H3,(H-,36,37,38,39,40,41);4-6H2,1-3H3/p+1
InChIKeyIYRAWWVGQWLZRS-UHFFFAOYSA-O
XLogP8.13
TPSA137.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.09
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

4-[5,6-dimethyl-2-[2-methyl-3-[5-phenyl-3-(2-sulfoethyl)-1,3-benzoxazol-2-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]butane-1-sulfonic acid
CID 72602094
3-[(2Z)-2-[(2E)-2-[[5-methoxy-1-(3-sulfopropyl)thieno[2,3-e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]thieno[2,3-e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid;pyridine
CID 126958826
CID 170839938
CID 170839938
3-[(2Z)-5-phenyl-2-[(2E)-2-[[5-phenyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 59885153
3-[2-[(E)-2-[(Z)-[3-(2-hydroxyethyl)-5-methoxy-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
CID 6914448
4-[(2Z)-2-[2-[[6-methoxy-5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]butane-2-sulfonic acid
CID 59960194
3-[5-methoxy-2-[2-[[5-methyl-3-(3-sulfopropyl)-1,3-benzothiazol-2-ylidene]methyl]but-1-enyl]thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonate
CID 4291064
3-[5-methoxy-2-[(E)-2-(2-methylphenyl)ethenyl]thieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
CID 16958409
3-[2-[3-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)-2-methylprop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonate
CID 53425636
4-[5-phenyl-2-[2-[[1-(sulfomethyl)benzo[e][1,3]benzothiazol-1-ium-2-yl]methylidene]butylidene]-1,3-benzoxazol-3-yl]butane-1-sulfonic acid
CID 59886181
3-[2-[2-[(3-methyl-5-phenyl-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 72605394
3-[2-[(E)-2-(3,4-difluorophenyl)ethenyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium-1-yl]propane-1-sulfonic acid
CID 27111247

Frequently Asked Questions

What is the IUPAC name of N,N-diethylethanamine;3-[(2Z)-2-[(E)-3-[5-methoxy-1-(3-sulfopropyl)thieno[2,3-e][1,3]benzothiazol-1-ium-2-yl]-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?
The IUPAC name of N,N-diethylethanamine;3-[(2Z)-2-[(E)-3-[5-methoxy-1-(3-sulfopropyl)thieno[2,3-e][1,3]benzothiazol-1-ium-2-yl]-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid (CID 126959858) is N,N-diethylethanamine;3-[(2Z)-2-[(E)-3-[5-methoxy-1-(3-sulfopropyl)thieno[2,3-e][1,3]benzothiazol-1-ium-2-yl]-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for N,N-diethylethanamine;3-[(2Z)-2-[(E)-3-[5-methoxy-1-(3-sulfopropyl)thieno[2,3-e][1,3]benzothiazol-1-ium-2-yl]-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?
The canonical SMILES for N,N-diethylethanamine;3-[(2Z)-2-[(E)-3-[5-methoxy-1-(3-sulfopropyl)thieno[2,3-e][1,3]benzothiazol-1-ium-2-yl]-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is CCN(CC)CC.COc1cc2sc(/C=C(C)/C=C3\Oc4ccc(-c5ccccc5)cc4N3CCCS(=O)(=O)O)[n+](CCCS(=O)(=O)O)c2c2sccc12.
What is the InChIKey of N,N-diethylethanamine;3-[(2Z)-2-[(E)-3-[5-methoxy-1-(3-sulfopropyl)thieno[2,3-e][1,3]benzothiazol-1-ium-2-yl]-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?
The InChIKey is IYRAWWVGQWLZRS-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H32N2O8S4.C6H15N/c1-22(19-31-35(14-7-17-47(39,40)41)32-29(45-31)21-28(42-2)25-12-15-44-33(25)32)18-30-34(13-6-16-46(36,37)38)26-20-24(10-11-27(26)43-30)23-8-4-3-5-9-23;1-4-7(5-2)6-3/h3-5,8-12,15,18-21H,6-7,13-14,16-17H2,1-2H3,(H-,36,37,38,39,40,41);4-6H2,1-3H3/p+1.
What are the key properties of N,N-diethylethanamine;3-[(2Z)-2-[(E)-3-[5-methoxy-1-(3-sulfopropyl)thieno[2,3-e][1,3]benzothiazol-1-ium-2-yl]-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid?
N,N-diethylethanamine;3-[(2Z)-2-[(E)-3-[5-methoxy-1-(3-sulfopropyl)thieno[2,3-e][1,3]benzothiazol-1-ium-2-yl]-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid has a molecular weight of 815.09 g/mol, XLogP of 8.13, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylethanamine;3-[(2Z)-2-[(E)-3-[5-methoxy-1-(3-sulfopropyl)thieno[2,3-e][1,3]benzothiazol-1-ium-2-yl]-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 126959858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).