Molecule ID: 25203801

IUPAC Name: [(1S,2R,3S,4S,5R)-5-azaniumyl-2-[(2S,3R,4R,5S,6R)-3-azaniumyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5S,6R)-4-azaniumyl-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxycyclohexyl]azanium

Description: The molecule is an organic cation obtained by protonation of the primary amino groups of kanamycin C. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a kanamycin C.

SMILES: [NH3+][C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3[NH3+])[C@@H]([NH3+])C[C@H]2[NH3+])O[C@H](CO)[C@H]1O

SELFIES: [NH3+1][C@@H1][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][=Branch2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][NH3+1][C@@H1][Branch1][C][NH3+1][C][C@H1][Ring2][Ring1][Ring2][NH3+1][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][#C][O]

InChI: InChI=1S/C18H36N4O11/c19-4-1-5(20)16(33-18-13(28)8(21)10(25)6(2-23)31-18)14(29)15(4)32-17-9(22)12(27)11(26)7(3-24)30-17/h4-18,23-29H,1-3,19-22H2/p+4/t4-,5+,6+,7+,8-,9+,10+,11+,12+,13+,14-,15+,16-,17+,18+/m0/s1

Molecular Properties:
- Polar Surface Area: 289.0 Ų
- LogP: -6.9