potassium 4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carbodithioate

C27H49KN4O6S2 — CID 102233269

About potassium 4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carbodithioate

potassium 4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carbodithioate (PubChem CID 102233269) has the molecular formula C27H49KN4O6S2 and a molecular weight of 628.94 g/mol. Its IUPAC name is potassium 4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carbodithioate.

Molecular Properties

• Compound Name: potassium 4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carbodithioate
• PubChem CID: 102233269
• Molecular Formula: C27H49KN4O6S2
• Molecular Weight: 628.94 g/mol
• Exact Mass: 628.27
• IUPAC Name: potassium 4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carbodithioate
• SMILES: CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(C(=S)[S-])CCN(CC(=O)OC(C)(C)C)CC1.[K+]
• InChI: InChI=1S/C27H50N4O6S2.K/c1-25(2,3)35-21(32)18-28-10-12-29(19-22(33)36-26(4,5)6)14-16-31(24(38)39)17-15-30(13-11-28)20-23(34)37-27(7,8)9;/h10-20H2,1-9H3,(H,38,39);/q;+1/p-1
• InChIKey: FHGAPEWYGIIEJE-UHFFFAOYSA-M
• XLogP: -0.93
• TPSA: 91.86 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.94
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of potassium 4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carbodithioate?

The IUPAC name of potassium 4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carbodithioate (CID 102233269) is potassium 4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carbodithioate.

What is the SMILES notation for potassium 4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carbodithioate?

The canonical SMILES for potassium 4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carbodithioate is CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(C(=S)[S-])CCN(CC(=O)OC(C)(C)C)CC1.[K+].

What is the InChIKey of potassium 4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carbodithioate?

The InChIKey is FHGAPEWYGIIEJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H50N4O6S2.K/c1-25(2,3)35-21(32)18-28-10-12-29(19-22(33)36-26(4,5)6)14-16-31(24(38)39)17-15-30(13-11-28)20-23(34)37-27(7,8)9;/h10-20H2,1-9H3,(H,38,39);/q;+1/p-1.

What are the key properties of potassium 4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carbodithioate?

potassium 4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carbodithioate has a molecular weight of 628.94 g/mol, XLogP of -0.93, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for potassium 4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carbodithioate is sourced from PubChem (CID 102233269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).