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104151-44-2 | Benzothiazolium, 2-(1-hydroxycyclohexyl)-3-methyl-, iodide
CAS No: 104151-44-2 Catalog No: AG0084V7 MDL No:
Product Description
Catalog Number:
AG0084V7
Chemical Name:
Benzothiazolium, 2-(1-hydroxycyclohexyl)-3-methyl-, iodide
CAS Number:
104151-44-2
Molecular Formula:
C14H18INOS
Molecular Weight:
375.2683
IUPAC Name:
1-(3-methyl-1,3-benzothiazol-3-ium-2-yl)cyclohexan-1-ol;iodide
InChI:
InChI=1S/C14H18NOS.HI/c1-15-11-7-3-4-8-12(11)17-13(15)14(16)9-5-2-6-10-14;/h3-4,7-8,16H,2,5-6,9-10H2,1H3;1H/q+1;/p-1
InChI Key:
SZVVPHGAPGVCBK-UHFFFAOYSA-M
SMILES:
C[n+]1c2ccccc2sc1C1(O)CCCCC1.[I-]
Properties
Complexity:
277
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
375.015g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
375.268g/mol
Monoisotopic Mass:
375.015g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
52.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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