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13799-54-7 | Benzyl alcohol, α-[1-[(2-quinolylmethyl)amino]ethyl]-, maleate (1:1) (salt) (8CI)
CAS No: 13799-54-7 Catalog No: AG0017S2 MDL No:
Product Description
Catalog Number:
AG0017S2
Chemical Name:
Benzyl alcohol, α-[1-[(2-quinolylmethyl)amino]ethyl]-, maleate (1:1) (salt) (8CI)
CAS Number:
13799-54-7
Molecular Formula:
C23H24N2O5
Molecular Weight:
408.4471
IUPAC Name:
(Z)-4-hydroxy-4-oxobut-2-enoate;(1-hydroxy-1-phenylpropan-2-yl)-(quinolin-2-ylmethyl)azanium
InChI:
InChI=1S/C19H20N2O.C4H4O4/c1-14(19(22)16-8-3-2-4-9-16)20-13-17-12-11-15-7-5-6-10-18(15)21-17;5-3(6)1-2-4(7)8/h2-12,14,19-20,22H,13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChI Key:
PKRCQTKKOBOFIZ-BTJKTKAUSA-N
SMILES:
OC(c1ccccc1)C(NCc1ccc2c(n1)cccc2)C.OC(=O)/C=C\C(=O)O
Properties
Complexity:
459
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
408.169g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
408.454g/mol
Monoisotopic Mass:
408.169g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
127A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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