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76185-43-8 | 1,4-Pentanediamine, N4-(5-fluoro-6-methoxy-4-methyl-8-quinolinyl)-, (2Z)-2-butenedioate (1:1)
CAS No: 76185-43-8 Catalog No: AG003AED MDL No:
Product Description
Catalog Number:
AG003AED
Chemical Name:
1,4-Pentanediamine, N4-(5-fluoro-6-methoxy-4-methyl-8-quinolinyl)-, (2Z)-2-butenedioate (1:1)
CAS Number:
76185-43-8
Molecular Formula:
C20H26FN3O5
Molecular Weight:
407.4359
IUPAC Name:
(Z)-but-2-enedioic acid;4-N-(5-fluoro-6-methoxy-4-methylquinolin-8-yl)pentane-1,4-diamine
InChI:
InChI=1S/C16H22FN3O.C4H4O4/c1-10-6-8-19-16-12(20-11(2)5-4-7-18)9-13(21-3)15(17)14(10)16;5-3(6)1-2-4(7)8/h6,8-9,11,20H,4-5,7,18H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChI Key:
ZVBYPMXZXZQHSW-BTJKTKAUSA-N
SMILES:
OC(=O)/C=C\C(=O)O.NCCCC(Nc1cc(OC)c(c2c1nccc2C)F)C
Properties
Complexity:
437
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
407.186g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
407.442g/mol
Monoisotopic Mass:
407.186g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
135A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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