trisodium 3-ethyl-7-propan-2-yl-azulene-1-sulfonate hydrate

Systemtic Name: trisodium 3-ethyl-7-propan-2-yl-azulene-1-sulfonate hydrate Openeye Name: trisodium 3-ethyl-7-isopropyl-azulene-1-sulfonate hydrate CAS Name: trisodium 3-ethyl-7-propan-2-yl-1-azulenesulfonate hydrate IUPAC Name: trisodium 3-ethyl-7-propan-2-ylazulene-1-sulfonate hydrate Traditional Name: trisodium 3-ethyl-7-isopropyl-azulene-1-sulfonate hydrate Formula: C45H53Na3O10S3 MolecularWeight: 919.06063

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C2C=CC=C(C=C2C(=C1)S(=O)(=O)[O-])C(C)C.CCC1=C2C=CC=C(C=C2C(=C1)S(=O)(=O)[O-])C(C)C.CCC1=C2C=CC=C(C=C2C(=C1)S(=O)(=O)[O-])C(C)C.O.[Na+].[Na+].[Na+]

Isomeric SMILES

CCC1=C2C=CC=C(C=C2C(=C1)S(=O)(=O)[O-])C(C)C.CCC1=C2C=CC=C(C=C2C(=C1)S(=O)(=O)[O-])C(C)C.CCC1=C2C=CC=C(C=C2C(=C1)S(=O)(=O)[O-])C(C)C.O.[Na+].[Na+].[Na+]

InChI

InChI=1S/3C15H18O3S.3Na.H2O/c3*1-4-11-9-15(19(16,17)18)14-8-12(10(2)3)6-5-7-13(11)14;;;;/h3*5-10H,4H2,1-3H3,(H,16,17,18);;;;1H2/q;;;3*+1;/p-3