disodium [5-(disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonate

Systemtic Name: disodium [5-(disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonate Openeye Name: disodium [5-(disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonate CAS Name: disodium [5-(disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonate IUPAC Name: disodium [5-(disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonate Traditional Name: disodium [5-(disulfomethyl)-1,5,9-triazacyclododec-1-yl]methanedisulfonate Formula: C11H23N3Na2O12S4 MolecularWeight: 563.55276

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Descriptors Computed from Structure

Canonical SMILES:

C1CNCCCN(CCCN(C1)C(S(=O)(=O)O)S(=O)(=O)O)C(S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

Isomeric SMILES

C1CNCCCN(CCCN(C1)C(S(=O)(=O)O)S(=O)(=O)O)C(S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

InChI

InChI=1S/C11H25N3O12S4.2Na/c15-27(16,17)10(28(18,19)20)13-6-1-4-12-5-2-7-14(9-3-8-13)11(29(21,22)23)30(24,25)26;;/h10-12H,1-9H2,(H,15,16,17)(H,18,19,20)(H,21,22,23)(H,24,25,26);;/q;2*+1/p-2