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157199-56-9 | 3-Methyl-2-((1-(3-(trimethylammonio)propyl)pyridin-4(1H)-ylidene)methyl)benzo[d]oxazol-3-ium iodide
CAS No: 157199-56-9 Catalog No: AG007GIT MDL No:
Product Description
Catalog Number:
AG007GIT
Chemical Name:
3-Methyl-2-((1-(3-(trimethylammonio)propyl)pyridin-4(1H)-ylidene)methyl)benzo[d]oxazol-3-ium iodide
CAS Number:
157199-56-9
Molecular Formula:
C20H27I2N3O
Molecular Weight:
579.2568
IUPAC Name:
trimethyl-[3-[4-[(3-methyl-1,3-benzoxazol-2-ylidene)methyl]pyridin-1-ium-1-yl]propyl]azanium;diiodide
InChI:
InChI=1S/C20H27N3O.2HI/c1-21-18-8-5-6-9-19(18)24-20(21)16-17-10-13-22(14-11-17)12-7-15-23(2,3)4;;/h5-6,8-11,13-14,16H,7,12,15H2,1-4H3;2*1H/q+2;;/p-2
InChI Key:
QBKMWMZYHZILHF-UHFFFAOYSA-L
SMILES:
C[n+]1c(C=c2ccn(cc2)CCC[N+](C)(C)C)oc2c1cccc2.[I-].[I-]
Properties
Complexity:
435
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
579.024g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
579.265g/mol
Monoisotopic Mass:
579.024g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
16.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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