tricalcium 9H-carbazole-1,3,6-trisulfonate

Systemtic Name: tricalcium 9H-carbazole-1,3,6-trisulfonate Openeye Name: tricalcium 9H-carbazole-1,3,6-trisulfonate CAS Name: tricalcium 9H-carbazole-1,3,6-trisulfonate IUPAC Name: tricalcium 9H-carbazole-1,3,6-trisulfonate Traditional Name: tricalcium 9H-carbazole-1,3,6-trisulfonate Formula: C24H12Ca3N2O18S6 MolecularWeight: 928.97868

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC2=C(C=C1S(=O)(=O)[O-])C3=CC(=CC(=C3N2)S(=O)(=O)[O-])S(=O)(=O)[O-].C1=CC2=C(C=C1S(=O)(=O)[O-])C3=CC(=CC(=C3N2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Ca+2].[Ca+2].[Ca+2]

Isomeric SMILES

C1=CC2=C(C=C1S(=O)(=O)[O-])C3=CC(=CC(=C3N2)S(=O)(=O)[O-])S(=O)(=O)[O-].C1=CC2=C(C=C1S(=O)(=O)[O-])C3=CC(=CC(=C3N2)S(=O)(=O)[O-])S(=O)(=O)[O-].[Ca+2].[Ca+2].[Ca+2]

InChI

InChI=1S/2C12H9NO9S3.3Ca/c2*14-23(15,16)6-1-2-10-8(3-6)9-4-7(24(17,18)19)5-11(12(9)13-10)25(20,21)22;;;/h2*1-5,13H,(H,14,15,16)(H,17,18,19)(H,20,21,22);;;/q;;3*+2/p-6