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83803-40-1 | Benzoxazolium,2-[2-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-(3,6-dimethyl-2(3H)-benzoxazolylidene)-1-propen-1-yl]-3,6-dimethyl-,iodide (1:1)
CAS No: 83803-40-1 Catalog No: AG004SJJ MDL No:
Product Description
Catalog Number:
AG004SJJ
Chemical Name:
Benzoxazolium,2-[2-(2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-3-(3,6-dimethyl-2(3H)-benzoxazolylidene)-1-propen-1-yl]-3,6-dimethyl-,iodide (1:1)
CAS Number:
83803-40-1
Molecular Formula:
C32H31IN4O3
Molecular Weight:
646.5180
IUPAC Name:
4-[(Z,3E)-1-(3,6-dimethyl-1,3-benzoxazol-3-ium-2-yl)-3-(3,6-dimethyl-1,3-benzoxazol-2-ylidene)prop-1-en-2-yl]-1,5-dimethyl-2-phenylpyrazol-3-one;iodide
InChI:
InChI=1S/C32H31N4O3.HI/c1-20-12-14-25-27(16-20)38-29(33(25)4)18-23(19-30-34(5)26-15-13-21(2)17-28(26)39-30)31-22(3)35(6)36(32(31)37)24-10-8-7-9-11-24;/h7-19H,1-6H3;1H/q+1;/p-1
InChI Key:
GPVYQDNKNPIAPF-UHFFFAOYSA-M
SMILES:
Cc1ccc2c(c1)oc([n+]2C)C=C(c1c(C)n(n(c1=O)c1ccccc1)C)C=c1oc2c(n1C)ccc(c2)C.[I-]
EC Number:
280-857-7
Properties
Complexity:
997
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
646.144g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
646.529g/mol
Monoisotopic Mass:
646.144g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
53A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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