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86434-57-3 | BeperidiumIodide
CAS No: 86434-57-3 Catalog No: AG01E5JO MDL No:
Product Description
Catalog Number:
AG01E5JO
Chemical Name:
BeperidiumIodide
CAS Number:
86434-57-3
Molecular Formula:
C23H34IN3O3
Molecular Weight:
527.4388
IUPAC Name:
(1-ethyl-1-methylpiperidin-1-ium-4-yl) 2-(azepan-1-yl)-2-(1,2-benzoxazol-3-yl)acetate;iodide
InChI:
InChI=1S/C23H34N3O3.HI/c1-3-26(2)16-12-18(13-17-26)28-23(27)22(25-14-8-4-5-9-15-25)21-19-10-6-7-11-20(19)29-24-21;/h6-7,10-11,18,22H,3-5,8-9,12-17H2,1-2H3;1H/q+1;/p-1
InChI Key:
XEHKKWZHSSPBNZ-UHFFFAOYSA-M
SMILES:
CC[N+]1(C)CCC(CC1)OC(=O)C(c1noc2c1cccc2)N1CCCCCC1.[I-]
Properties
Complexity:
542
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
527.164g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
527.447g/mol
Monoisotopic Mass:
527.164g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
55.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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