N-(4-chlorobenzyl)-N,N-dimethyl-2-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)amino]ethanaminium 5424-96-4

Details:

【Name】
N-(4-chlorobenzyl)-N,N-dimethyl-2-[(1,3,7-trimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)amino]ethanaminium
【Iupac name】
(4-chlorophenyl)methyl-dimethyl-[2-[(1,3,7-trimethyl-2,
6-dioxopurin-8-yl)amino]ethyl]azanium
【CAS Registry number】
5424-96-4
【Synonyms】
NSC12265
5424-96-4
AC1L8UDJ
NSC 12265
(4-chlorophenyl)methyl-dimethyl-[2-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)amino]ethyl]azanium
8-((2-((4-Chlorobenzyl)(dimethyl)-.lambda.~5~-azanyl)ethyl)amino)-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione
8-((2-((4-Chlorobenzyl)(dimethyl)-lambda(5)-azanyl)ethyl)amino)-1,3,7-trimethyl-3,7-dihydro-1H-purine-2,6-dione
【Molecular Formula】
C19H26ClN6O2 (Products with the same molecular formula)
【Molecular Weight】
405.9012
【Inchi】
InChI=1/C19H25ClN6O2/c1-23-15-16(24(2)19(28)25(3)17(15)27)22-18(23)21-10-11-26(4,5)12-13-6-8-14(20)9-7-13/h6-9H,10-12H2,1-5H3/p+1
【Canonical SMILES】
CN1C2=C(N=C1NCC[N+](C)(C)CC3=CC=C(C=C3)Cl)N(C(=O)N(C2=O)C)C
【MOL File】
5424-96-4.mol
Chemical and Physical Properties
【Density】
g/cm3
【Boiling Point】
°Cat760mmHg
【Flash Point】
°C
【Computed Properties】
Molecular Weight:405.90174 [g/mol]
Molecular Formula:C19H26ClN6O2+
XLogP3-AA:2.1
H-Bond Donor:1
H-Bond Acceptor:2
Rotatable Bond Count:6
Tautomer Count:4
Exact Mass:405.180577
MonoIsotopic Mass:405.180577
Topological Polar Surface Area:70.5
Heavy Atom Count:28
Formal Charge:1
Complexity:595
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Cation Count:2
Feature 3D Ring Count:3
Effective Rotor Count:6
Conformer Sampling RMSD:0.8
CID Conformer Count:32