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76213-48-4 | Benzoxazolium,3-methyl-5-phenyl-2-[2-[[3-(3-sulfobutyl)-2(3H)-benzoselenazolylidene]methyl]-1-buten-1-yl]-,inner salt
CAS No: 76213-48-4 Catalog No: AG008O9N MDL No:
Product Description
Catalog Number:
AG008O9N
Chemical Name:
Benzoxazolium,3-methyl-5-phenyl-2-[2-[[3-(3-sulfobutyl)-2(3H)-benzoselenazolylidene]methyl]-1-buten-1-yl]-,inner salt
CAS Number:
76213-48-4
Molecular Formula:
C30H30N2O4SSe
Molecular Weight:
593.5952
IUPAC Name:
4-[2-[2-[(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-1,3-benzoselenazol-3-ium-3-yl]butane-2-sulfonate
InChI:
InChI=1S/C30H30N2O4SSe/c1-4-22(18-29-31(3)26-20-24(14-15-27(26)36-29)23-10-6-5-7-11-23)19-30-32(17-16-21(2)37(33,34)35)25-12-8-9-13-28(25)38-30/h5-15,18-21H,4,16-17H2,1-3H3
InChI Key:
QDAWKUJXWZSGKT-UHFFFAOYSA-N
SMILES:
CCC(=Cc1oc2c([n+]1C)cc(cc2)c1ccccc1)C=c1[se]c2c(n1CCC(S(=O)(=O)[O-])C)cccc2
EC Number:
278-389-3
Properties
Complexity:
960
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
594.109g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
593.611g/mol
Monoisotopic Mass:
594.109g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
81.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
2
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