[4-[[[(2S)-1-azanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-piperidin-1-ium-3-yl]carbamoyl]amino]phenyl] naphthalene-2-sulfonate

Systemtic Name: [4-[[[(2S)-1-azanyl-3-(4-hydroxyphenyl)-1-oxidanylidene-propan-2-yl]-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-piperidin-1-ium-3-yl]carbamoyl]amino]phenyl] naphthalene-2-sulfonate Openeye Name: [4-[[[(1S)-2-amino-1-[(4-hydroxyphenyl)methyl]-2-oxo-ethyl]-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-piperidin-1-ium-3-yl]carbamoyl]amino]phenyl] naphthalene-2-sulfonate CAS Name: 2-naphthalenesulfonic acid [4-[[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methyl-3-piperidin-1-iumyl]amino]-oxomethyl]amino]phenyl] ester IUPAC Name: [4-[[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-[(3S)-1-(1,3-benzodioxol-5-ylmethyl)-1-methylpiperidin-1-ium-3-yl]carbamoyl]amino]phenyl] naphthalene-2-sulfonate Traditional Name: naphthalene-2-sulfonic acid [4-[[[(1S)-2-amino-1-(4-hydroxybenzyl)-2-keto-ethyl]-[(3S)-1-methyl-1-piperonyl-piperidin-1-ium-3-yl]carbamoyl]amino]phenyl] ester Formula: C40H41N4O8S+ MolecularWeight: 737.84054

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCCC(C1)N(C(CC2=CC=C(C=C2)O)C(=O)N)C(=O)NC3=CC=C(C=C3)OS(=O)(=O)C4=CC5=CC=CC=C5C=C4)CC6=CC7=C(C=C6)OCO7

Isomeric SMILES

C[N+]1(CCC[C@@H](C1)N([C@@H](CC2=CC=C(C=C2)O)C(=O)N)C(=O)NC3=CC=C(C=C3)OS(=O)(=O)C4=CC5=CC=CC=C5C=C4)CC6=CC7=C(C=C6)OCO7

InChI

InChI=1S/C40H40N4O8S/c1-44(24-28-10-19-37-38(22-28)51-26-50-37)20-4-7-32(25-44)43(36(39(41)46)21-27-8-14-33(45)15-9-27)40(47)42-31-12-16-34(17-13-31)52-53(48,49)35-18-11-29-5-2-3-6-30(29)23-35/h2-3,5-6,8-19,22-23,32,36H,4,7,20-21,24-26H2,1H3,(H3-,41,42,45,46,47)/p+1/t32-,36-,44?/m0/s1