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94166-38-8 | 2-[2-[(3-ETHYL-6-METHOXY-5-METHYL-(3H)-BENZOSELENAZOL-2-YLIDENE)METHYL]-1-BUTENYL]-1-(3-SULFONATOPROPYL)NAPHTH[1,2-D]OXAZOLIUM
CAS No: 94166-38-8 Catalog No: AG0066GY MDL No:
Product Description
Catalog Number:
AG0066GY
Chemical Name:
2-[2-[(3-ETHYL-6-METHOXY-5-METHYL-(3H)-BENZOSELENAZOL-2-YLIDENE)METHYL]-1-BUTENYL]-1-(3-SULFONATOPROPYL)NAPHTH[1,2-D]OXAZOLIUM
CAS Number:
94166-38-8
Molecular Formula:
C30H32N2O5SSe
Molecular Weight:
611.6105
IUPAC Name:
3-[2-[2-[(3-ethyl-6-methoxy-5-methyl-1,3-benzoselenazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]propane-1-sulfonate
InChI:
InChI=1S/C30H32N2O5SSe/c1-5-21(18-29-31(6-2)24-16-20(3)26(36-4)19-27(24)39-29)17-28-32(14-9-15-38(33,34)35)30-23-11-8-7-10-22(23)12-13-25(30)37-28/h7-8,10-13,16-19H,5-6,9,14-15H2,1-4H3
InChI Key:
ILLOJZYAIGDYQT-UHFFFAOYSA-N
SMILES:
CCC(=Cc1oc2c([n+]1CCCS(=O)(=O)[O-])c1ccccc1cc2)C=c1[se]c2c(n1CC)cc(c(c2)OC)C
EC Number:
303-334-8
Properties
Complexity:
1000
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
612.12g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
611.626g/mol
Monoisotopic Mass:
612.12g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
95.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
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