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74192-79-3 | 2-METHYL-8-PHENYL-1,2,3,4-TETRAHYDROISOQUINOLINE 2-BUTENEDIOATE
CAS No: 74192-79-3 Catalog No: AG005NHB MDL No:
Product Description
Catalog Number:
AG005NHB
Chemical Name:
2-METHYL-8-PHENYL-1,2,3,4-TETRAHYDROISOQUINOLINE 2-BUTENEDIOATE
CAS Number:
74192-79-3
Molecular Formula:
C20H21NO4
Molecular Weight:
339.3850
IUPAC Name:
but-2-enedioic acid;2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline
InChI:
InChI=1S/C16H17N.C4H4O4/c1-17-11-10-14-8-5-9-15(16(14)12-17)13-6-3-2-4-7-13;5-3(6)1-2-4(7)8/h2-9H,10-12H2,1H3;1-2H,(H,5,6)(H,7,8)
InChI Key:
MLBWNSOQQHNCCM-UHFFFAOYSA-N
SMILES:
CN1CCc2c(C1)c(ccc2)c1ccccc1.OC(=O)C=CC(=O)O
Properties
Complexity:
363
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
339.147g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
339.391g/mol
Monoisotopic Mass:
339.147g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
77.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
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