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19839-55-5 | 5H-Benzocyclohepten-5-one, 6,7,8,9-tetrahydro-2,3-dimethyl-6-(4-methyl-1-piperazinyl)-, ethanedioate (1:1)
CAS No: 19839-55-5 Catalog No: AG002BGY MDL No:
Product Description
Catalog Number:
AG002BGY
Chemical Name:
5H-Benzocyclohepten-5-one, 6,7,8,9-tetrahydro-2,3-dimethyl-6-(4-methyl-1-piperazinyl)-, ethanedioate (1:1)
CAS Number:
19839-55-5
Molecular Formula:
C20H28N2O5
Molecular Weight:
376.4467
IUPAC Name:
2,3-dimethyl-6-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one;oxalic acid
InChI:
InChI=1S/C18H26N2O.C2H2O4/c1-13-11-15-5-4-6-17(18(21)16(15)12-14(13)2)20-9-7-19(3)8-10-20;3-1(4)2(5)6/h11-12,17H,4-10H2,1-3H3;(H,3,4)(H,5,6)
InChI Key:
BMFPTRIJQCFBDW-UHFFFAOYSA-N
SMILES:
OC(=O)C(=O)O.CN1CCN(CC1)C1CCCc2c(C1=O)cc(C)c(c2)C
NSC Number:
147891
Properties
Complexity:
447
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
376.2g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
376.453g/mol
Monoisotopic Mass:
376.2g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
98.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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