[4,7,10-tris(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid;zirconium(4+)

C12H32N4O12P4Zr+4 — CID 140959942

About [4,7,10-tris(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid;zirconium(4+)

[4,7,10-tris(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid;zirconium(4+) (PubChem CID 140959942) has the molecular formula C12H32N4O12P4Zr+4 and a molecular weight of 639.52 g/mol. Its IUPAC name is [4,7,10-tris(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid;zirconium(4+).

Molecular Properties

• Compound Name: [4,7,10-tris(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid;zirconium(4+)
• PubChem CID: 140959942
• Molecular Formula: C12H32N4O12P4Zr+4
• Molecular Weight: 639.52 g/mol
• Exact Mass: 638.00
• IUPAC Name: [4,7,10-tris(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid;zirconium(4+)
• SMILES: O=P(O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CC1.[Zr+4]
• InChI: InChI=1S/C12H32N4O12P4.Zr/c17-29(18,19)9-13-1-2-14(10-30(20,21)22)5-6-16(12-32(26,27)28)8-7-15(4-3-13)11-31(23,24)25;/h1-12H2,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28);/q;+4
• InChIKey: UXKAEZXIYSPULJ-UHFFFAOYSA-N
• XLogP: -2.25
• TPSA: 243.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.52
LogP ≤ 5	-2.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4,7,10-tris(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid;zirconium(4+)?

The IUPAC name of [4,7,10-tris(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid;zirconium(4+) (CID 140959942) is [4,7,10-tris(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid;zirconium(4+).

What is the SMILES notation for [4,7,10-tris(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid;zirconium(4+)?

The canonical SMILES for [4,7,10-tris(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid;zirconium(4+) is O=P(O)(O)CN1CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CCN(CP(=O)(O)O)CC1.[Zr+4].

What is the InChIKey of [4,7,10-tris(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid;zirconium(4+)?

The InChIKey is UXKAEZXIYSPULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H32N4O12P4.Zr/c17-29(18,19)9-13-1-2-14(10-30(20,21)22)5-6-16(12-32(26,27)28)8-7-15(4-3-13)11-31(23,24)25;/h1-12H2,(H2,17,18,19)(H2,20,21,22)(H2,23,24,25)(H2,26,27,28);/q;+4.

What are the key properties of [4,7,10-tris(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid;zirconium(4+)?

[4,7,10-tris(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid;zirconium(4+) has a molecular weight of 639.52 g/mol, XLogP of -2.25, 8 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4,7,10-tris(phosphonomethyl)-1,4,7,10-tetrazacyclododec-1-yl]methylphosphonic acid;zirconium(4+) is sourced from PubChem (CID 140959942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).