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102259-65-4 | 1,3-Propanediamine, N'-(7-chloro-6-nitro-4-quinolinyl)-N,N-diethyl-, phosphate (1:2) (9CI)
CAS No: 102259-65-4 Catalog No: AG00071B MDL No:
Product Description
Catalog Number:
AG00071B
Chemical Name:
1,3-Propanediamine, N'-(7-chloro-6-nitro-4-quinolinyl)-N,N-diethyl-, phosphate (1:2) (9CI)
CAS Number:
102259-65-4
Molecular Formula:
C16H25ClN4O7P2
Molecular Weight:
482.7928
IUPAC Name:
N-(7-chloro-6-nitroquinolin-4-yl)-N',N'-diethylpropane-1,3-diamine;phosphoric acid
InChI:
InChI=1S/C16H21ClN4O2.2H3O4P/c1-3-20(4-2)9-5-7-18-14-6-8-19-15-11-13(17)16(21(22)23)10-12(14)15;2*1-5(2,3)4/h6,8,10-11H,3-5,7,9H2,1-2H3,(H,18,19);2*(H3,1,2,3,4)
InChI Key:
BOEXUUCLKBKHHY-UHFFFAOYSA-N
SMILES:
OP(=O)OP(=O)O.CCN(CCCNc1ccnc2c1cc([N+](=O)[O-])c(c2)Cl)CC
Properties
Complexity:
425
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
532.089g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
532.808g/mol
Monoisotopic Mass:
532.089g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
230A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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