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6160-12-9 | 7,14-Methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine,dodecahydro-, (7S,7aR,14S,14aS)-, sulfate (1:1), pentahydrate
CAS No: 6160-12-9 Catalog No: AG00IAWC MDL No:MFCD00149333
Product Description
Catalog Number:
AG00IAWC
Chemical Name:
7,14-Methano-2H,6H-dipyrido[1,2-a:1',2'-e][1,5]diazocine,dodecahydro-, (7S,7aR,14S,14aS)-, sulfate (1:1), pentahydrate
CAS Number:
6160-12-9
Molecular Formula:
C15H38N2O9S
Molecular Weight:
422.5352
MDL Number:
MFCD00149333
IUPAC Name:
(1S,2R,9S,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecane;sulfuric acid;pentahydrate
InChI:
InChI=1S/C15H26N2.H2O4S.5H2O/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17;1-5(2,3)4;;;;;/h12-15H,1-11H2;(H2,1,2,3,4);5*1H2/t12-,13-,14-,15+;;;;;;/m0....../s1
InChI Key:
WNSDDGBLIALDPB-LIELMIIZSA-N
SMILES:
C1CC[C@@H]2N(C1)C[C@@H]1C[C@H]2CN2[C@@H]1CCCC2.OS(=O)(=O)O.O.O.O.O.O
UNII:
GQ3J2TLZ7E
Properties
Complexity:
344
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
7
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
422.23g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
11
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
422.534g/mol
Monoisotopic Mass:
422.23g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
94.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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