disodium 7-[(4-butoxyphenyl)carbamothioylamino]naphthalene-1,3-disulfonate

Systemtic Name: disodium 7-[(4-butoxyphenyl)carbamothioylamino]naphthalene-1,3-disulfonate Openeye Name: disodium 7-[(4-butoxyphenyl)carbamothioylamino]naphthalene-1,3-disulfonate CAS Name: disodium 7-[[(4-butoxyanilino)-sulfanylidenemethyl]amino]naphthalene-1,3-disulfonate IUPAC Name: disodium 7-[(4-butoxyphenyl)carbamothioylamino]naphthalene-1,3-disulfonate Traditional Name: disodium 7-[(4-butoxyphenyl)thiocarbamoylamino]naphthalene-1,3-disulfonate Formula: C21H20N2Na2O7S3 MolecularWeight: 554.56724

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Descriptors Computed from Structure

Canonical SMILES:

CCCCOC1=CC=C(C=C1)NC(=S)NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

CCCCOC1=CC=C(C=C1)NC(=S)NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C21H22N2O7S3.2Na/c1-2-3-10-30-17-8-6-15(7-9-17)22-21(31)23-16-5-4-14-11-18(32(24,25)26)13-20(19(14)12-16)33(27,28)29;;/h4-9,11-13H,2-3,10H2,1H3,(H2,22,23,31)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2