(1S)-1-[(3S)-heptan-3-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol

Systemtic Name: (1S)-1-[(3S)-heptan-3-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol Openeye Name: (1S)-1-[(1S)-1-ethylpentyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol CAS Name: (1S)-1-[(3S)-heptan-3-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol IUPAC Name: (1S)-1-[(3S)-heptan-3-yl]-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol Traditional Name: (1S)-1-[(1S)-1-ethylpentyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-6,7-diol Formula: C16H26NO2+ MolecularWeight: 264.38314

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(CC)C1C2=CC(=C(C=C2CC[NH2+]1)O)O

Isomeric SMILES

CCCC[C@H](CC)[C@H]1C2=CC(=C(C=C2CC[NH2+]1)O)O

InChI

InChI=1S/C16H25NO2/c1-3-5-6-11(4-2)16-13-10-15(19)14(18)9-12(13)7-8-17-16/h9-11,16-19H,3-8H2,1-2H3/p+1/t11-,16-/m0/s1