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125880-83-3 | Benzenecarboximidamide, 4,4'-(1,3-propanediyldiimino)bis[3-nitro- (9CI)
CAS No: 125880-83-3 Catalog No: AG000OXE MDL No:
Product Description
Catalog Number:
AG000OXE
Chemical Name:
Benzenecarboximidamide, 4,4'-(1,3-propanediyldiimino)bis[3-nitro- (9CI)
CAS Number:
125880-83-3
Molecular Formula:
C17H20N8O4
Molecular Weight:
400.3919
IUPAC Name:
4-[3-(4-carbamimidoyl-2-nitroanilino)propylamino]-3-nitrobenzenecarboximidamide
InChI:
InChI=1S/C17H20N8O4/c18-16(19)10-2-4-12(14(8-10)24(26)27)22-6-1-7-23-13-5-3-11(17(20)21)9-15(13)25(28)29/h2-5,8-9,22-23H,1,6-7H2,(H3,18,19)(H3,20,21)
InChI Key:
ZMDDUDRQHBLMAP-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1cc(ccc1NCCCNc1ccc(cc1[N+](=O)[O-])C(=N)N)C(=N)N
Properties
Complexity:
568
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
400.161g/mol
Formal Charge:
0
Heavy Atom Count:
29
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
6
Isotope Atom Count:
0
Molecular Weight:
400.399g/mol
Monoisotopic Mass:
400.161g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
215A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
Literature
| Title | Journal |
|---|---|
| Structure-in vitro activity relationships of pentamidine analogues and dication-substituted bis-benzimidazoles as new antifungal agents. | Antimicrobial agents and chemotherapy 19981001 |
| 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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