Demecarium
C₃₂H₅₂N₄O₄+₂·556.800 g/mol·CID 5966
IUPAC: trimethyl-[3-[methyl-[10-[methyl-[3-(trimethylazaniumyl)phenoxy]carbonylamino]decyl]carbamoyl]oxyphenyl]azanium
Also known as: Demecarium ion, Demecarium cation, 16505-84-3, ILP8XJ8R5K, Benzenaminium, 3,3'-(1,10-decanediylbis((methylimino)carbonyloxy))bis(N,N,N-trimethyl- (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
556.800g/mol
Exact Mass
556.398856Da
Monoisotopic Mass
556.398856Da
XLogP
6.6
Polar Surface Area
59.1Ų
Complexity
686
Formal Charge
2
H-Bond Donors
0
H-Bond Acceptors
4
Rotatable Bonds
17
Heavy Atoms
40
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✗ 556.8 g/mol
MW ≤ 500
✗ 6.6
LogP ≤ 5
✓ 0
H-bond donors ≤ 5
✓ 4
H-bond acceptors ≤ 10
2 violations — poor oral bioavailability predicted
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C32H52N4O4/c1-33(31(37)39-29-21-17-19-27(25-29)35(3,4)5)23-15-13-11-9-10-12-14-16-24-34(2)32(38)40-30-22-18-20-28(26-30)36(6,7)8/h17-22,25-26H,9-16,23-24H2,1-8H3/q+2