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102259-68-7 | 1,4-Pentanediamine, N1,N1-diethyl-N4-(6-nitro-4-quinolinyl)-, phosphate (1:2)
CAS No: 102259-68-7 Catalog No: AG000719 MDL No:
Product Description
Catalog Number:
AG000719
Chemical Name:
1,4-Pentanediamine, N1,N1-diethyl-N4-(6-nitro-4-quinolinyl)-, phosphate (1:2)
CAS Number:
102259-68-7
Molecular Formula:
C18H32N4O10P2
Molecular Weight:
526.4150
IUPAC Name:
1-N,1-N-diethyl-4-N-(6-nitroquinolin-4-yl)pentane-1,4-diamine;phosphoric acid
InChI:
InChI=1S/C18H26N4O2.2H3O4P/c1-4-21(5-2)12-6-7-14(3)20-18-10-11-19-17-9-8-15(22(23)24)13-16(17)18;2*1-5(2,3)4/h8-11,13-14H,4-7,12H2,1-3H3,(H,19,20);2*(H3,1,2,3,4)
InChI Key:
CQMJTDBOHRCTJC-UHFFFAOYSA-N
SMILES:
OP(=O)(O)O.OP(=O)(O)O.CCN(CCCC(Nc1ccnc2c1cc(cc2)[N+](=O)[O-])C)CC
Properties
Complexity:
434
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
526.159g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
13
Hydrogen Bond Donor Count:
7
Isotope Atom Count:
0
Molecular Weight:
526.42g/mol
Monoisotopic Mass:
526.159g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
230A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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