[2-azanyl-2-[[3-(3,4-dimethylphenyl)-1-adamantyl]methylimino]ethyl]sulfanylphosphonic acid

Systemtic Name: [2-azanyl-2-[[3-(3,4-dimethylphenyl)-1-adamantyl]methylimino]ethyl]sulfanylphosphonic acid Openeye Name: [2-amino-2-[[3-(3,4-dimethylphenyl)-1-adamantyl]methylimino]ethyl]sulfanylphosphonic acid CAS Name: [[2-amino-2-[[3-(3,4-dimethylphenyl)-1-adamantyl]methylimino]ethyl]thio]phosphonic acid IUPAC Name: [2-amino-2-[[3-(3,4-dimethylphenyl)-1-adamantyl]methylimino]ethyl]sulfanylphosphonic acid Traditional Name: [[2-amino-2-[[3-(3,4-dimethylphenyl)-1-adamantyl]methylimino]ethyl]thio]phosphonic acid Formula: C21H31N2O3PS MolecularWeight: 422.521201

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C23CC4CC(C2)CC(C4)(C3)CN=C(CSP(=O)(O)O)N)C

Isomeric SMILES

CC1=C(C=C(C=C1)C23CC4CC(C2)CC(C4)(C3)CN=C(CSP(=O)(O)O)N)C

InChI

InChI=1S/C21H31N2O3PS/c1-14-3-4-18(5-15(14)2)21-9-16-6-17(10-21)8-20(7-16,12-21)13-23-19(22)11-28-27(24,25)26/h3-5,16-17H,6-13H2,1-2H3,(H2,22,23)(H2,24,25,26)