Molecule ID: 25195404

IUPAC Name: [(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl-[2-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methylamino]ethyl]azanium

Description: The molecule is an ammonium ion derivative. It is a conjugate base of a hydrabamine(2+). It is a conjugate acid of a hydrabamine.

SMILES: CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(CNCC[NH2+]C[C@]3(C)CCC[C@]4(C)c5ccc(C(C)C)cc5CC[C@@H]34)CCC[C@]21C

SELFIES: [C][C][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C@H1][C@][Branch1][C][C][Branch2][Ring2][=Branch2][C][N][C][C][NH2+1][C][C@][Branch1][C][C][C][C][C][C@][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][C][C@@H1][Ring2][Ring1][Ring1][Ring1][=C][C][C][C][C@][Ring2][Ring2][Branch1][Ring2][Ring1][S][C]

InChI: InChI=1S/C42H64N2/c1-29(2)31-11-15-35-33(25-31)13-17-37-39(5,19-9-21-41(35,37)7)27-43-23-24-44-28-40(6)20-10-22-42(8)36-16-12-32(30(3)4)26-34(36)14-18-38(40)42/h11-12,15-16,25-26,29-30,37-38,43-44H,9-10,13-14,17-24,27-28H2,1-8H3/p+1/t37-,38-,39-,40-,41+,42+/m0/s1

Molecular Properties:
- Polar Surface Area: 28.6 Ų
- LogP: 11.6