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Home > Other Heterocycles > 74347-29-8
74347-29-8 | 3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
CAS No: 74347-29-8 Catalog No: AG005Y1Q MDL No:
Product Description
Catalog Number:
AG005Y1Q
Chemical Name:
3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
CAS Number:
74347-29-8
Molecular Formula:
C18H26NO3+
Molecular Weight:
304.4039
IUPAC Name:
[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate;bromide
InChI:
InChI=1S/C18H26NO3.BrH/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13;/h3-7,14-17,20H,8-12H2,1-2H3;1H/q+1;/p-1/t14-,15+,16?,17-;/m1./s1
InChI Key:
XMLNCADGRIEXPK-SXMODBHXSA-M
SMILES:
OCC(c1ccccc1)C(=O)OC1CC2CCC(C1)[N+]2(C)C
EC Number:
220-700-1
UNII:
5C466YE009
Properties
Complexity:
387
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
3
Defined Bond Stereocenter Count:
0
Exact Mass:
383.11g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
384.314g/mol
Monoisotopic Mass:
383.11g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
46.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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