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94158-33-5 | 3-Ethyl-2-(3-(3-ethyl-5,6-dimethyl-3H-benzothiazol-2-ylidene)-2-methylprop-1-enyl)-5-phenylbenzoxazolium p-toluenesulphonate
CAS No: 94158-33-5 Catalog No: AG005THX MDL No:
Product Description
Catalog Number:
AG005THX
Chemical Name:
3-Ethyl-2-(3-(3-ethyl-5,6-dimethyl-3H-benzothiazol-2-ylidene)-2-methylprop-1-enyl)-5-phenylbenzoxazolium p-toluenesulphonate
CAS Number:
94158-33-5
Molecular Formula:
C37H38N2O4S2
Molecular Weight:
638.8386
IUPAC Name:
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole;4-methylbenzenesulfonate
InChI:
InChI=1S/C30H31N2OS.C7H8O3S/c1-6-31-25-19-24(23-11-9-8-10-12-23)13-14-27(25)33-29(31)15-20(3)16-30-32(7-2)26-17-21(4)22(5)18-28(26)34-30;1-6-2-4-7(5-3-6)11(8,9)10/h8-19H,6-7H2,1-5H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChI Key:
DYOSRFIQCCLZQY-UHFFFAOYSA-M
SMILES:
Cc1ccc(cc1)S(=O)(=O)[O-].CC[n+]1c(C=C(C=c2sc3c(n2CC)cc(c(c3)C)C)C)oc2c1cc(cc2)c1ccccc1
EC Number:
303-104-7
Properties
Complexity:
952
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
638.227g/mol
Formal Charge:
0
Heavy Atom Count:
45
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
638.841g/mol
Monoisotopic Mass:
638.227g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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