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20064-01-1 | 1,4-Butanediamine, N1,N1-dimethyl-N4-(1-nitro-9-acridinyl)-, N1-oxide, hydrochloride (1:2)
CAS No: 20064-01-1 Catalog No: AG002CWA MDL No:
Product Description
Catalog Number:
AG002CWA
Chemical Name:
1,4-Butanediamine, N1,N1-dimethyl-N4-(1-nitro-9-acridinyl)-, N1-oxide, hydrochloride (1:2)
CAS Number:
20064-01-1
Molecular Formula:
C19H24Cl2N4O3
Molecular Weight:
427.3249
IUPAC Name:
N,N-dimethyl-4-[(1-nitroacridin-9-yl)amino]butan-1-amine oxide;dihydrochloride
InChI:
InChI=1S/C19H22N4O3.2ClH/c1-23(2,26)13-6-5-12-20-19-14-8-3-4-9-15(14)21-16-10-7-11-17(18(16)19)22(24)25;;/h3-4,7-11H,5-6,12-13H2,1-2H3,(H,20,21);2*1H
InChI Key:
VYGGHOUMHUPBSU-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cccc2c1c(NCCCC[N+](C)(C)[O-])c1c(n2)cccc1.Cl.Cl
Properties
Complexity:
482
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
426.123g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
427.326g/mol
Monoisotopic Mass:
426.123g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
88.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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