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27552-61-0 | Morpholine, 4-[4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-2-butyn-1-yl]-, ethanedioate (1:1)
CAS No: 27552-61-0 Catalog No: AG002U26 MDL No:
Product Description
Catalog Number:
AG002U26
Chemical Name:
Morpholine, 4-[4-(5H-dibenzo[a,d]cyclohepten-5-ylidene)-2-butyn-1-yl]-, ethanedioate (1:1)
CAS Number:
27552-61-0
Molecular Formula:
C25H23NO5
Molecular Weight:
417.4538
IUPAC Name:
oxalic acid;4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)but-2-ynyl]morpholine
InChI:
InChI=1S/C23H21NO.C2H2O4/c1-3-9-21-19(7-1)12-13-20-8-2-4-10-22(20)23(21)11-5-6-14-24-15-17-25-18-16-24;3-1(4)2(5)6/h1-4,7-13H,14-18H2;(H,3,4)(H,5,6)
InChI Key:
HBSCJXHDBLWHQQ-UHFFFAOYSA-N
SMILES:
O1CCN(CC1)CC#CC=C1c2ccccc2C=Cc2c1cccc2.OC(=O)C(=O)O
Properties
Complexity:
615
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
417.158g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
417.461g/mol
Monoisotopic Mass:
417.158g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
87.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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