[(2S,4S)-4-(hexadecoxymethyl)thietan-2-yl]methyl N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(2-methoxyphenyl)carbonyl-carbamate chloride

Systemtic Name: [(2S,4S)-4-(hexadecoxymethyl)thietan-2-yl]methyl N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(2-methoxyphenyl)carbonyl-carbamate chloride Openeye Name: [(2S,4S)-4-(hexadecoxymethyl)thietan-2-yl]methyl N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(2-methoxybenzoyl)carbamate chloride CAS Name: N-[(1-ethyl-2-pyridin-1-iumyl)methyl]-N-[(2-methoxyphenyl)-oxomethyl]carbamic acid [(2S,4S)-4-(hexadecoxymethyl)-2-thietanyl]methyl ester chloride IUPAC Name: [(2S,4S)-4-(hexadecoxymethyl)thietan-2-yl]methyl N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-(2-methoxybenzoyl)carbamate chloride Traditional Name: N-[(1-ethylpyridin-1-ium-2-yl)methyl]-N-o-anisoyl-carbamic acid [(2S,4S)-4-(cetyloxymethyl)thietan-2-yl]methyl ester chloride Formula: C38H59ClN2O5S MolecularWeight: 691.40346

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCOCC1CC(S1)COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C3=CC=CC=C3OC.[Cl-]

Isomeric SMILES

CCCCCCCCCCCCCCCCOC[C@@H]1C[C@H](S1)COC(=O)N(CC2=CC=CC=[N+]2CC)C(=O)C3=CC=CC=C3OC.[Cl-]

InChI

InChI=1S/C38H59N2O5S.ClH/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-22-27-44-30-33-28-34(46-33)31-45-38(42)40(29-32-23-20-21-26-39(32)5-2)37(41)35-24-18-19-25-36(35)43-3;/h18-21,23-26,33-34H,4-17,22,27-31H2,1-3H3;1H/q+1;/p-1/t33-,34-;/m0./s1