calcium; 2-azanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]ethanamide; methanamide; phenyl phenylmethanesulfonate

Systemtic Name: calcium; 2-azanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]ethanamide; methanamide; phenyl phenylmethanesulfonate Openeye Name: calcium; 2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide; formamide; phenyl phenylmethanesulfonate CAS Name: calcium; 2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide; formamide; phenylmethanesulfonic acid phenyl ester IUPAC Name: calcium; 2-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide; formamide; phenyl phenylmethanesulfonate Traditional Name: calcium; 2-amino-N-homoveratryl-acetamide; formamide; phenylmethanesulfonic acid phenyl ester Formula: C26H33CaN3O7S+2 MolecularWeight: 571.69912

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)CCNC(=O)CN)OC.C1=CC=C(C=C1)CS(=O)(=O)OC2=CC=CC=C2.C(=O)N.[Ca+2]

Isomeric SMILES

COC1=C(C=C(C=C1)CCNC(=O)CN)OC.C1=CC=C(C=C1)CS(=O)(=O)OC2=CC=CC=C2.C(=O)N.[Ca+2]

InChI

InChI=1S/C13H12O3S.C12H18N2O3.CH3NO.Ca/c14-17(15,11-12-7-3-1-4-8-12)16-13-9-5-2-6-10-13;1-16-10-4-3-9(7-11(10)17-2)5-6-14-12(15)8-13;2-1-3;/h1-10H,11H2;3-4,7H,5-6,8,13H2,1-2H3,(H,14,15);1H,(H2,2,3);/q;;;+2