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35574-16-4 | Benzoxazolium,3-ethyl-2-[2-methyl-3-[3-(3-sulfopropyl)-2(3H)-benzothiazolylidene]-1-propen-1-yl]-5-phenyl-,inner salt
CAS No: 35574-16-4 Catalog No: AG007ANS MDL No:
Product Description
Catalog Number:
AG007ANS
Chemical Name:
Benzoxazolium,3-ethyl-2-[2-methyl-3-[3-(3-sulfopropyl)-2(3H)-benzothiazolylidene]-1-propen-1-yl]-5-phenyl-,inner salt
CAS Number:
35574-16-4
Molecular Formula:
C29H28N2O4S2
Molecular Weight:
532.6736
IUPAC Name:
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
InChI:
InChI=1S/C29H28N2O4S2/c1-3-30-25-20-23(22-10-5-4-6-11-22)14-15-26(25)35-28(30)18-21(2)19-29-31(16-9-17-37(32,33)34)24-12-7-8-13-27(24)36-29/h4-8,10-15,18-20H,3,9,16-17H2,1-2H3
InChI Key:
VJWNCYZOZWZRNV-UHFFFAOYSA-N
SMILES:
CC[n+]1c(C=C(C=c2sc3c(n2CCCS(=O)(=O)[O-])cccc3)C)oc2c1cc(cc2)c1ccccc1
EC Number:
252-625-5
Properties
Complexity:
927
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
532.149g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
532.673g/mol
Monoisotopic Mass:
532.149g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
XLogP3:
6.8
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