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67014-91-9 | 2-[2-[[5,6-DIMETHOXY-3-(3-SULFONATOPROPYL)-3H-BENZOSELENAZOL-2-YLIDENE]METHYL]BUT-1-ENYL]-3-ETHYL-5-METHOXYBENZOXAZOLIUM
CAS No: 67014-91-9 Catalog No: AG0064K7 MDL No:
Product Description
Catalog Number:
AG0064K7
Chemical Name:
2-[2-[[5,6-DIMETHOXY-3-(3-SULFONATOPROPYL)-3H-BENZOSELENAZOL-2-YLIDENE]METHYL]BUT-1-ENYL]-3-ETHYL-5-METHOXYBENZOXAZOLIUM
CAS Number:
67014-91-9
Molecular Formula:
C27H32N2O7SSe
Molecular Weight:
607.5772
IUPAC Name:
3-[2-[2-[(3-ethyl-5-methoxy-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-5,6-dimethoxy-1,3-benzoselenazol-3-ium-3-yl]propane-1-sulfonate
InChI:
InChI=1S/C27H32N2O7SSe/c1-6-18(13-26-28(7-2)20-15-19(33-3)9-10-22(20)36-26)14-27-29(11-8-12-37(30,31)32)21-16-23(34-4)24(35-5)17-25(21)38-27/h9-10,13-17H,6-8,11-12H2,1-5H3
InChI Key:
BFVRDZWARVFFCO-UHFFFAOYSA-N
SMILES:
COc1ccc2c(c1)[n+](CC)c(o2)C=C(C=c1[se]c2c(n1CCCS(=O)(=O)[O-])cc(c(c2)OC)OC)CC
EC Number:
266-543-2
Properties
Complexity:
942
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
608.11g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
607.591g/mol
Monoisotopic Mass:
608.11g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
2
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