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17768-70-6 | 1,2-Benzisothiazole-2(3H)-propanaminium, N,N-dibutyl-N-methyl-3-oxo-, iodide 1,1-dioxide (1:1)
CAS No: 17768-70-6 Catalog No: AG0025G4 MDL No:
Product Description
Catalog Number:
AG0025G4
Chemical Name:
1,2-Benzisothiazole-2(3H)-propanaminium, N,N-dibutyl-N-methyl-3-oxo-, iodide 1,1-dioxide (1:1)
CAS Number:
17768-70-6
Molecular Formula:
C19H31N2O3S+
Molecular Weight:
367.5260
IUPAC Name:
dibutyl-methyl-[3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propyl]azanium
InChI:
InChI=1S/C19H31N2O3S/c1-4-6-14-21(3,15-7-5-2)16-10-13-20-19(22)17-11-8-9-12-18(17)25(20,23)24/h8-9,11-12H,4-7,10,13-16H2,1-3H3/q+1
InChI Key:
DZPXFYARXGZGBV-UHFFFAOYSA-N
SMILES:
CCCC[N+](CCCC)(CCCN1C(=O)c2c(S1(=O)=O)cccc2)C
Properties
Complexity:
533
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
367.206g/mol
Formal Charge:
1
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
367.528g/mol
Monoisotopic Mass:
367.206g/mol
Rotatable Bond Count:
10
Topological Polar Surface Area:
62.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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