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88953-54-2 | Oxazolo[3,2-a]azepinium, octahydro-4-methyl-2-phenyl-, perchlorate
CAS No: 88953-54-2 Catalog No: AG004702 MDL No:
Product Description
Catalog Number:
AG004702
Chemical Name:
Oxazolo[3,2-a]azepinium, octahydro-4-methyl-2-phenyl-, perchlorate
CAS Number:
88953-54-2
Molecular Formula:
C15H22ClNO5
Molecular Weight:
331.7919
IUPAC Name:
4-methyl-2-phenyl-2,3,5,6,7,8,9,9a-octahydro-[1,3]oxazolo[3,2-a]azepin-4-ium;perchlorate
InChI:
InChI=1S/C15H22NO.ClHO4/c1-16-11-7-3-6-10-15(16)17-14(12-16)13-8-4-2-5-9-13;2-1(3,4)5/h2,4-5,8-9,14-15H,3,6-7,10-12H2,1H3;(H,2,3,4,5)/q+1;/p-1
InChI Key:
NVENTOODWMKASC-UHFFFAOYSA-M
SMILES:
C[N+]12CCCCCC2OC(C1)c1ccccc1.[O-][Cl](=O)(=O)=O
Properties
Complexity:
358
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
331.119g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
331.793g/mol
Monoisotopic Mass:
331.119g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
83.5A^2
Undefined Atom Stereocenter Count:
3
Undefined Bond Stereocenter Count:
0
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