sodium;chloromethyl 2,2-dimethylpropanoate;1-dimethoxyphosphorylethane;[2,2-dimethylpropanoyloxymethoxy(ethyl)phosphoryl]oxymethyl 2,2-dimethylpropanoate;iodide

C24H49ClINaO12P2 — CID 161462053

About sodium;chloromethyl 2,2-dimethylpropanoate;1-dimethoxyphosphorylethane;[2,2-dimethylpropanoyloxymethoxy(ethyl)phosphoryl]oxymethyl 2,2-dimethylpropanoate;iodide

sodium;chloromethyl 2,2-dimethylpropanoate;1-dimethoxyphosphorylethane;[2,2-dimethylpropanoyloxymethoxy(ethyl)phosphoryl]oxymethyl 2,2-dimethylpropanoate;iodide (PubChem CID 161462053) has the molecular formula C24H49ClINaO12P2 and a molecular weight of 776.94 g/mol. Its IUPAC name is sodium;chloromethyl 2,2-dimethylpropanoate;1-dimethoxyphosphorylethane;[2,2-dimethylpropanoyloxymethoxy(ethyl)phosphoryl]oxymethyl 2,2-dimethylpropanoate;iodide.

Molecular Properties

• Compound Name: sodium;chloromethyl 2,2-dimethylpropanoate;1-dimethoxyphosphorylethane;[2,2-dimethylpropanoyloxymethoxy(ethyl)phosphoryl]oxymethyl 2,2-dimethylpropanoate;iodide
• PubChem CID: 161462053
• Molecular Formula: C24H49ClINaO12P2
• Molecular Weight: 776.94 g/mol
• Exact Mass: 776.13
• IUPAC Name: sodium;chloromethyl 2,2-dimethylpropanoate;1-dimethoxyphosphorylethane;[2,2-dimethylpropanoyloxymethoxy(ethyl)phosphoryl]oxymethyl 2,2-dimethylpropanoate;iodide
• SMILES: CC(C)(C)C(=O)OCCl.CCP(=O)(OC)OC.CCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C.[I-].[Na+]
• InChI: InChI=1S/C14H27O7P.C6H11ClO2.C4H11O3P.HI.Na/c1-8-22(17,20-9-18-11(15)13(2,3)4)21-10-19-12(16)14(5,6)7;1-6(2,3)5(8)9-4-7;1-4-8(5,6-2)7-3;;/h8-10H2,1-7H3;4H2,1-3H3;4H2,1-3H3;1H;/q;;;;+1/p-1
• InChIKey: WBYFIJGHVNDFJF-UHFFFAOYSA-M
• XLogP: 0.60
• TPSA: 149.96 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.94
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;chloromethyl 2,2-dimethylpropanoate;1-dimethoxyphosphorylethane;[2,2-dimethylpropanoyloxymethoxy(ethyl)phosphoryl]oxymethyl 2,2-dimethylpropanoate;iodide?

The IUPAC name of sodium;chloromethyl 2,2-dimethylpropanoate;1-dimethoxyphosphorylethane;[2,2-dimethylpropanoyloxymethoxy(ethyl)phosphoryl]oxymethyl 2,2-dimethylpropanoate;iodide (CID 161462053) is sodium;chloromethyl 2,2-dimethylpropanoate;1-dimethoxyphosphorylethane;[2,2-dimethylpropanoyloxymethoxy(ethyl)phosphoryl]oxymethyl 2,2-dimethylpropanoate;iodide.

What is the SMILES notation for sodium;chloromethyl 2,2-dimethylpropanoate;1-dimethoxyphosphorylethane;[2,2-dimethylpropanoyloxymethoxy(ethyl)phosphoryl]oxymethyl 2,2-dimethylpropanoate;iodide?

The canonical SMILES for sodium;chloromethyl 2,2-dimethylpropanoate;1-dimethoxyphosphorylethane;[2,2-dimethylpropanoyloxymethoxy(ethyl)phosphoryl]oxymethyl 2,2-dimethylpropanoate;iodide is CC(C)(C)C(=O)OCCl.CCP(=O)(OC)OC.CCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C.[I-].[Na+].

What is the InChIKey of sodium;chloromethyl 2,2-dimethylpropanoate;1-dimethoxyphosphorylethane;[2,2-dimethylpropanoyloxymethoxy(ethyl)phosphoryl]oxymethyl 2,2-dimethylpropanoate;iodide?

The InChIKey is WBYFIJGHVNDFJF-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H27O7P.C6H11ClO2.C4H11O3P.HI.Na/c1-8-22(17,20-9-18-11(15)13(2,3)4)21-10-19-12(16)14(5,6)7;1-6(2,3)5(8)9-4-7;1-4-8(5,6-2)7-3;;/h8-10H2,1-7H3;4H2,1-3H3;4H2,1-3H3;1H;/q;;;;+1/p-1.

What are the key properties of sodium;chloromethyl 2,2-dimethylpropanoate;1-dimethoxyphosphorylethane;[2,2-dimethylpropanoyloxymethoxy(ethyl)phosphoryl]oxymethyl 2,2-dimethylpropanoate;iodide?

sodium;chloromethyl 2,2-dimethylpropanoate;1-dimethoxyphosphorylethane;[2,2-dimethylpropanoyloxymethoxy(ethyl)phosphoryl]oxymethyl 2,2-dimethylpropanoate;iodide has a molecular weight of 776.94 g/mol, XLogP of 0.60, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;chloromethyl 2,2-dimethylpropanoate;1-dimethoxyphosphorylethane;[2,2-dimethylpropanoyloxymethoxy(ethyl)phosphoryl]oxymethyl 2,2-dimethylpropanoate;iodide is sourced from PubChem (CID 161462053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).