3-iodanyl-1-octyl-indole-2-carboxylic acid hydrate

Systemtic Name: 3-iodanyl-1-octyl-indole-2-carboxylic acid hydrate Openeye Name: 3-iodo-1-octyl-indole-2-carboxylic acid hydrate CAS Name: 3-iodo-1-octyl-2-indolecarboxylic acid hydrate IUPAC Name: 3-iodo-1-octylindole-2-carboxylic acid hydrate Traditional Name: 3-iodo-1-octyl-indole-2-carboxylic acid hydrate Formula: C34H46I2N2O5 MolecularWeight: 816.54838

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCN1C2=CC=CC=C2C(=C1C(=O)O)I.CCCCCCCCN1C2=CC=CC=C2C(=C1C(=O)O)I.O

Isomeric SMILES

CCCCCCCCN1C2=CC=CC=C2C(=C1C(=O)O)I.CCCCCCCCN1C2=CC=CC=C2C(=C1C(=O)O)I.O

InChI

InChI=1S/2C17H22INO2.H2O/c2*1-2-3-4-5-6-9-12-19-14-11-8-7-10-13(14)15(18)16(19)17(20)21;/h2*7-8,10-11H,2-6,9,12H2,1H3,(H,20,21);1H2