trisodium 8-[[3-azanyl-4-(methoxymethyl)phenyl]carbonylamino]naphthalene-1,3,5-trisulfonate

Systemtic Name: trisodium 8-[[3-azanyl-4-(methoxymethyl)phenyl]carbonylamino]naphthalene-1,3,5-trisulfonate Openeye Name: trisodium 8-[[3-amino-4-(methoxymethyl)benzoyl]amino]naphthalene-1,3,5-trisulfonate CAS Name: trisodium 8-[[[3-amino-4-(methoxymethyl)phenyl]-oxomethyl]amino]naphthalene-1,3,5-trisulfonate IUPAC Name: trisodium 8-[[3-amino-4-(methoxymethyl)benzoyl]amino]naphthalene-1,3,5-trisulfonate Traditional Name: trisodium 8-[[3-amino-4-(methoxymethyl)benzoyl]amino]naphthalene-1,3,5-trisulfonate Formula: C19H15N2Na3O11S3 MolecularWeight: 612.49351

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Descriptors Computed from Structure

Canonical SMILES:

COCC1=C(C=C(C=C1)C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])N.[Na+].[Na+].[Na+]

Isomeric SMILES

COCC1=C(C=C(C=C1)C(=O)NC2=C3C(=CC(=CC3=C(C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])N.[Na+].[Na+].[Na+]

InChI

InChI=1S/C19H18N2O11S3.3Na/c1-32-9-11-3-2-10(6-14(11)20)19(22)21-15-4-5-16(34(26,27)28)13-7-12(33(23,24)25)8-17(18(13)15)35(29,30)31;;;/h2-8H,9,20H2,1H3,(H,21,22)(H,23,24,25)(H,26,27,28)(H,29,30,31);;;/q;3*+1/p-3