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86640-32-6 | Dibenz(b,e)(1,4)oxazepine-11-ethanamine, 5,11-dihydro-5-ethyl-N,N-dimethyl-, (+-)-, (E)-2-butenedioate (1:1)
CAS No: 86640-32-6 Catalog No: AG004TY3 MDL No:
Product Description
Catalog Number:
AG004TY3
Chemical Name:
Dibenz(b,e)(1,4)oxazepine-11-ethanamine, 5,11-dihydro-5-ethyl-N,N-dimethyl-, (+-)-, (E)-2-butenedioate (1:1)
CAS Number:
86640-32-6
Molecular Formula:
C23H28N2O5
Molecular Weight:
412.4788
IUPAC Name:
(E)-but-2-enedioic acid;2-(11-ethyl-6H-benzo[c][1,5]benzoxazepin-6-yl)-N,N-dimethylethanamine
InChI:
InChI=1S/C19H24N2O.C4H4O4/c1-4-21-16-10-6-5-9-15(16)18(13-14-20(2)3)22-19-12-8-7-11-17(19)21;5-3(6)1-2-4(7)8/h5-12,18H,4,13-14H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChI Key:
LRMSNWVGNACFKR-WLHGVMLRSA-N
SMILES:
OC(=O)/C=C/C(=O)O.CCN1c2ccccc2C(Oc2c1cccc2)CCN(C)C
Properties
Complexity:
465
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
412.2g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
412.486g/mol
Monoisotopic Mass:
412.2g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
90.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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