(3R,4R)-1-[(3-methyl-1-prop-2-enyl-pyrazol-4-yl)methyl]-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)piperidin-1-ium-3-ol

Systemtic Name: (3R,4R)-1-[(3-methyl-1-prop-2-enyl-pyrazol-4-yl)methyl]-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)piperidin-1-ium-3-ol Openeye Name: (3R,4R)-1-[(1-allyl-3-methyl-pyrazol-4-yl)methyl]-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)piperidin-1-ium-3-ol CAS Name: (3R,4R)-1-[(3-methyl-1-prop-2-enyl-4-pyrazolyl)methyl]-4-[4-(2-pyridin-1-iumyl)-1-piperazinyl]-3-piperidin-1-iumol IUPAC Name: (3R,4R)-1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)piperidin-1-ium-3-ol Traditional Name: (3R,4R)-1-[(1-allyl-3-methyl-pyrazol-4-yl)methyl]-4-(4-pyridin-1-ium-2-ylpiperazino)piperidin-1-ium-3-ol Formula: C22H34N6O+2 MolecularWeight: 398.54496

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NN(C=C1C[NH+]2CCC(C(C2)O)N3CCN(CC3)C4=CC=CC=[NH+]4)CC=C

Isomeric SMILES

CC1=NN(C=C1C[NH+]2CC[C@H]([C@@H](C2)O)N3CCN(CC3)C4=CC=CC=[NH+]4)CC=C

InChI

InChI=1S/C22H32N6O/c1-3-9-28-16-19(18(2)24-28)15-25-10-7-20(21(29)17-25)26-11-13-27(14-12-26)22-6-4-5-8-23-22/h3-6,8,16,20-21,29H,1,7,9-15,17H2,2H3/p+2/t20-,21-/m1/s1