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125880-76-4 | Benzenecarboximidamide, 4,4'-[1,4-butanediylbis(oxy)]bis[3-nitro-
CAS No: 125880-76-4 Catalog No: AG000OW6 MDL No:
Product Description
Catalog Number:
AG000OW6
Chemical Name:
Benzenecarboximidamide, 4,4'-[1,4-butanediylbis(oxy)]bis[3-nitro-
CAS Number:
125880-76-4
Molecular Formula:
C18H20N6O6
Molecular Weight:
416.3880
IUPAC Name:
4-[4-(4-carbamimidoyl-2-nitrophenoxy)butoxy]-3-nitrobenzenecarboximidamide
InChI:
InChI=1S/C18H20N6O6/c19-17(20)11-3-5-15(13(9-11)23(25)26)29-7-1-2-8-30-16-6-4-12(18(21)22)10-14(16)24(27)28/h3-6,9-10H,1-2,7-8H2,(H3,19,20)(H3,21,22)
InChI Key:
OBQWWXNDQGRMTM-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(ccc1OCCCCOc1ccc(cc1[N+](=O)[O-])C(=N)N)C(=N)N
Properties
Complexity:
582
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
416.144g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
416.394g/mol
Monoisotopic Mass:
416.144g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
210A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
Literature
| Title | Journal |
|---|---|
| Structure-activity relationships of analogs of pentamidine against Plasmodium falciparum and Leishmania mexicana amazonensis. | Antimicrobial agents and chemotherapy 19900701 |
| Analogues of 1,5-bis(4-amidinophenoxy)pentane (pentamidine) in the treatment of experimental Pneumocystis carinii pneumonia. | Journal of medicinal chemistry 19900401 |
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