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83783-56-6 | Benzoxazolium,2-[3-(5,6-dichloro-1,3-diethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)-1-propen-1-yl]-3-ethyl-5-phenyl-,iodide (1:1)
CAS No: 83783-56-6 Catalog No: AG004WPF MDL No:
Product Description
Catalog Number:
AG004WPF
Chemical Name:
Benzoxazolium,2-[3-(5,6-dichloro-1,3-diethyl-1,3-dihydro-2H-benzimidazol-2-ylidene)-1-propen-1-yl]-3-ethyl-5-phenyl-,iodide (1:1)
CAS Number:
83783-56-6
Molecular Formula:
C29H28Cl2IN3O
Molecular Weight:
632.3626
IUPAC Name:
2-[(E)-3-(5,6-dichloro-1,3-diethylbenzimidazol-2-ylidene)prop-1-enyl]-3-ethyl-5-phenyl-1,3-benzoxazol-3-ium;iodide
InChI:
InChI=1S/C29H28Cl2N3O.HI/c1-4-32-24-18-22(30)23(31)19-25(24)33(5-2)28(32)13-10-14-29-34(6-3)26-17-21(15-16-27(26)35-29)20-11-8-7-9-12-20;/h7-19H,4-6H2,1-3H3;1H/q+1;/p-1
InChI Key:
XYPRXZRUKJGQTI-UHFFFAOYSA-M
SMILES:
CCn1c(=CC=Cc2oc3c([n+]2CC)cc(cc3)c2ccccc2)n(c2c1cc(Cl)c(c2)Cl)CC.[I-]
EC Number:
280-790-3
Properties
Complexity:
743
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
631.065g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
632.367g/mol
Monoisotopic Mass:
631.065g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
23.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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