Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as acridines. These are organic compounds containing the acridine moiety, a linear tricyclic heterocycle which consists of two benzene rings joined by a pyridine ring.


Organic compounds

Organoheterocyclic compounds

Quinolines and derivatives


Calculated Property

kind Value Source
logP -1.1 ALOGPS
logS -7.1 ALOGPS
Water Solubility 3.82e-05 g/l ALOGPS
logP 2.54 ChemAxon
IUPAC Name 9-amino-4-bromo-5-{[2-(dimethylazaniumyl)ethyl]carbamoyl}acridin-10-ium ChemAxon
Traditional IUPAC Name C18H21brN4O ChemAxon
Molecular Weight 389.29 ChemAxon
Monoisotopic Weight 388.089873961 ChemAxon
SMILES C[NH+](C)CCNC(=O)C1=CC=CC2=C(N)C3=C([NH+]=C12)C(Br)=CC=C3 ChemAxon
Molecular Formula C18H21BrN4O ChemAxon
InChI InChI=1S/C18H19BrN4O/c1-23(2)10-9-21-18(24)13-7-3-5-11-15(20)12-6-4-8-14(19)17(12)22-16(11)13/h3-8H,9-10H2,1-2H3,(H2,20,22)(H,21,24)/p+2 ChemAxon
Polar Surface Area (PSA) 73.7 ChemAxon
Refractivity 113.15 ChemAxon
Polarizability 38.74 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 2 ChemAxon
H Bond Donor Count 4 ChemAxon
pKa (strongest acidic) 14.71 ChemAxon
pKa (strongest basic) 8.52 ChemAxon
Physiological Charge 2 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon