Free Chemical Databases
-
[Synonyms]
NSC13278
5428-63-7
[Structure]
[ Properties Computed from Structure]
Molecular Weight 391.46136 [g/mol] Molecular Formula C20H29N3O5 H-Bond Donor 4 H-Bond Acceptor 8 Rotatable Bond Count 10 Exact Mass 391.210721 MonoIsotopic Mass 391.210721 Topological Polar Surface Area 121 Heavy Atom Count 28 Formal Charge 0 Complexity 372 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 1 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 0 Covalently-Bonded Unit Count 2
[ Descriptors Computed from Structure]
IUPAC Name: N'-(6-methoxyquinolin-8-yl)-N-propylpentane-1,4-diamine; oxalic acid
Canonical SMILES: CCCNCCCC(C)NC1=C2C(=CC(=C1)OC)C=CC=N2.C(=O)(C(=O)O)O
InChI: InChI=1/C18H27N3O.C2H2O4/c1-4-9-19-10-5-7-14(2)21-17-13-16(22-3)12-15-8-
6-11-20-18(15)17;3-1(4)2(5)6/h6,8,11-14,19,21H,4-5,7,9-10H2,1-3H3;(H,3,
4)(H,5,6)/f/h;3,5H
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