2-[(4S)-4-azanyl-5-(2-azanylethylamino)pentyl]-1-nitro-guanidine; 2,2,2-tris(fluoranyl)ethanoic acid; dihydrate

Systemtic Name: 2-[(4S)-4-azanyl-5-(2-azanylethylamino)pentyl]-1-nitro-guanidine; 2,2,2-tris(fluoranyl)ethanoic acid; dihydrate Openeye Name: 2-[(4S)-4-amino-5-(2-aminoethylamino)pentyl]-1-nitro-guanidine; 2,2,2-trifluoroacetic acid; dihydrate CAS Name: 2-[(4S)-4-amino-5-(2-aminoethylamino)pentyl]-1-nitroguanidine; 2,2,2-trifluoroacetic acid; dihydrate IUPAC Name: 2-[(4S)-4-amino-5-(2-aminoethylamino)pentyl]-1-nitroguanidine; 2,2,2-trifluoroacetic acid; dihydrate Traditional Name: 2-[(4S)-4-amino-5-(2-aminoethylamino)pentyl]-1-nitro-guanidine; 2,2,2-trifluoroacetic acid; dihydrate Formula: C14H28F9N7O10 MolecularWeight: 625.398649

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Descriptors Computed from Structure

Canonical SMILES:

C(CC(CNCCN)N)CN=C(N)N[N+](=O)[O-].C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.O.O

Isomeric SMILES

C(C[C@@H](CNCCN)N)CN=C(N)N[N+](=O)[O-].C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O.O.O

InChI

InChI=1S/C8H21N7O2.3C2HF3O2.2H2O/c9-3-5-12-6-7(10)2-1-4-13-8(11)14-15(16)17;3*3-2(4,5)1(6)7;;/h7,12H,1-6,9-10H2,(H3,11,13,14);3*(H,6,7);2*1H2/t7-;;;;;/m0...../s1