tetrasodium;benzoic acid;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hexa-2,4-dienoic acid;2,4,6,8,10,12-hexahydroxy-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide

C23H32N2Na4O30P6 — CID 173006877

About tetrasodium;benzoic acid;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hexa-2,4-dienoic acid;2,4,6,8,10,12-hexahydroxy-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide

tetrasodium;benzoic acid;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hexa-2,4-dienoic acid;2,4,6,8,10,12-hexahydroxy-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide (PubChem CID 173006877) has the molecular formula C23H32N2Na4O30P6 and a molecular weight of 1094.30 g/mol. Its IUPAC name is tetrasodium;benzoic acid;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hexa-2,4-dienoic acid;2,4,6,8,10,12-hexahydroxy-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide.

Molecular Properties

• Compound Name: tetrasodium;benzoic acid;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hexa-2,4-dienoic acid;2,4,6,8,10,12-hexahydroxy-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide
• PubChem CID: 173006877
• Molecular Formula: C23H32N2Na4O30P6
• Molecular Weight: 1094.30 g/mol
• Exact Mass: 1093.91
• IUPAC Name: tetrasodium;benzoic acid;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hexa-2,4-dienoic acid;2,4,6,8,10,12-hexahydroxy-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide
• SMILES: CC=CC=CC(=O)O.O=C(O)c1ccccc1.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].O=P1(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O1.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C10H16N2O8.C7H6O2.C6H8O2.4Na.H6O18P6/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;8-7(9)6-4-2-1-3-5-6;1-2-3-4-5-6(7)8;;;;;1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1-5H,(H,8,9);2-5H,1H3,(H,7,8);;;;;(H,1,2)(H,3,4)(H,5,6)(H,7,8)(H,9,10)(H,11,12)/q;;;4*+1;/p-4
• InChIKey: PNCRJBNIAHJOJI-UHFFFAOYSA-J
• XLogP: -16.10
• TPSA: 520.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.30
LogP ≤ 5	-16.10
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrasodium;benzoic acid;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hexa-2,4-dienoic acid;2,4,6,8,10,12-hexahydroxy-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide?

The IUPAC name of tetrasodium;benzoic acid;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hexa-2,4-dienoic acid;2,4,6,8,10,12-hexahydroxy-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide (CID 173006877) is tetrasodium;benzoic acid;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hexa-2,4-dienoic acid;2,4,6,8,10,12-hexahydroxy-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide.

What is the SMILES notation for tetrasodium;benzoic acid;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hexa-2,4-dienoic acid;2,4,6,8,10,12-hexahydroxy-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide?

The canonical SMILES for tetrasodium;benzoic acid;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hexa-2,4-dienoic acid;2,4,6,8,10,12-hexahydroxy-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide is CC=CC=CC(=O)O.O=C(O)c1ccccc1.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].O=P1(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O1.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;benzoic acid;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hexa-2,4-dienoic acid;2,4,6,8,10,12-hexahydroxy-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide?

The InChIKey is PNCRJBNIAHJOJI-UHFFFAOYSA-J. The full InChI is InChI=1S/C10H16N2O8.C7H6O2.C6H8O2.4Na.H6O18P6/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;8-7(9)6-4-2-1-3-5-6;1-2-3-4-5-6(7)8;;;;;1-19(2)13-20(3,4)15-22(7,8)17-24(11,12)18-23(9,10)16-21(5,6)14-19/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);1-5H,(H,8,9);2-5H,1H3,(H,7,8);;;;;(H,1,2)(H,3,4)(H,5,6)(H,7,8)(H,9,10)(H,11,12)/q;;;4*+1;/p-4.

What are the key properties of tetrasodium;benzoic acid;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hexa-2,4-dienoic acid;2,4,6,8,10,12-hexahydroxy-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide?

tetrasodium;benzoic acid;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hexa-2,4-dienoic acid;2,4,6,8,10,12-hexahydroxy-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide has a molecular weight of 1094.30 g/mol, XLogP of -16.10, 14 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;benzoic acid;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hexa-2,4-dienoic acid;2,4,6,8,10,12-hexahydroxy-1,3,5,7,9,11-hexaoxa-2λ5,4λ5,6λ5,8λ5,10λ5,12λ5-hexaphosphacyclododecane 2,4,6,8,10,12-hexaoxide is sourced from PubChem (CID 173006877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).