butyl sulfate; 2-[(1R)-1-phenylethyl]isoquinolin-2-ium

Systemtic Name: butyl sulfate; 2-[(1R)-1-phenylethyl]isoquinolin-2-ium Openeye Name: butyl sulfate; 2-[(1R)-1-phenylethyl]isoquinolin-2-ium CAS Name: butyl sulfate; 2-[(1R)-1-phenylethyl]isoquinolin-2-ium IUPAC Name: butyl sulfate; 2-[(1R)-1-phenylethyl]isoquinolin-2-ium Traditional Name: butyl sulfate; 2-[(1R)-1-phenylethyl]isoquinolin-2-ium Formula: C21H25NO4S MolecularWeight: 387.4925

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOS(=O)(=O)[O-].CC(C1=CC=CC=C1)[N+]2=CC3=CC=CC=C3C=C2

Isomeric SMILES

CCCCOS(=O)(=O)[O-].C[C@H](C1=CC=CC=C1)[N+]2=CC3=CC=CC=C3C=C2

InChI

InChI=1S/C17H16N.C4H10O4S/c1-14(15-7-3-2-4-8-15)18-12-11-16-9-5-6-10-17(16)13-18;1-2-3-4-8-9(5,6)7/h2-14H,1H3;2-4H2,1H3,(H,5,6,7)/q+1;/p-1/t14-;/m1./s1