ethyl 4-[(6-methyl-4-thiomorpholin-4-yl-quinazolin-2-yl)methyl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[(6-methyl-4-thiomorpholin-4-yl-quinazolin-2-yl)methyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[(6-methyl-4-thiomorpholino-quinazolin-2-yl)methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[(6-methyl-4-thiomorpholin-4-yl-2-quinazolinyl)methyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(6-methyl-4-thiomorpholin-4-ylquinazolin-2-yl)methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(6-methyl-4-thiomorpholino-quinazolin-2-yl)methyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C21H30N5O2S+ MolecularWeight: 416.5602

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)CC2=NC3=C(C=C(C=C3)C)C(=N2)N4CCSCC4

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)CC2=NC3=C(C=C(C=C3)C)C(=N2)N4CCSCC4

InChI

InChI=1S/C21H29N5O2S/c1-3-28-21(27)26-8-6-24(7-9-26)15-19-22-18-5-4-16(2)14-17(18)20(23-19)25-10-12-29-13-11-25/h4-5,14H,3,6-13,15H2,1-2H3/p+1