sodium bis[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphate

C58H98NaO6P — CID 53468605

About sodium bis[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphate

sodium bis[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphate (PubChem CID 53468605) has the molecular formula C58H98NaO6P and a molecular weight of 945.38 g/mol. Its IUPAC name is sodium bis[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphate.

Molecular Properties

• Compound Name: sodium bis[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphate
• PubChem CID: 53468605
• Molecular Formula: C58H98NaO6P
• Molecular Weight: 945.38 g/mol
• Exact Mass: 944.70
• IUPAC Name: sodium bis[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphate
• SMILES: Cc1c(C)c2c(c(C)c1OP(=O)([O-])Oc1c(C)c(C)c3c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O3)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.[Na+]
• InChI: InChI=1S/C58H99O6P.Na/c1-39(2)23-17-25-41(5)27-19-29-43(7)31-21-35-57(15)37-33-51-49(13)53(45(9)47(11)55(51)61-57)63-65(59,60)64-54-46(10)48(12)56-52(50(54)14)34-38-58(16,62-56)36-22-32-44(8)30-20-28-42(6)26-18-24-40(3)4;/h39-44H,17-38H2,1-16H3,(H,59,60);/q;+1/p-1
• InChIKey: NWMIENMJQWEWBO-UHFFFAOYSA-M
• XLogP: 14.51
• TPSA: 77.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 28
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.38
LogP ≤ 5	14.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium bis[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphate?

The IUPAC name of sodium bis[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphate (CID 53468605) is sodium bis[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphate.

What is the SMILES notation for sodium bis[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphate?

The canonical SMILES for sodium bis[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphate is Cc1c(C)c2c(c(C)c1OP(=O)([O-])Oc1c(C)c(C)c3c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O3)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.[Na+].

What is the InChIKey of sodium bis[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphate?

The InChIKey is NWMIENMJQWEWBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C58H99O6P.Na/c1-39(2)23-17-25-41(5)27-19-29-43(7)31-21-35-57(15)37-33-51-49(13)53(45(9)47(11)55(51)61-57)63-65(59,60)64-54-46(10)48(12)56-52(50(54)14)34-38-58(16,62-56)36-22-32-44(8)30-20-28-42(6)26-18-24-40(3)4;/h39-44H,17-38H2,1-16H3,(H,59,60);/q;+1/p-1.

What are the key properties of sodium bis[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphate?

sodium bis[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphate has a molecular weight of 945.38 g/mol, XLogP of 14.51, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for sodium bis[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphate is sourced from PubChem (CID 53468605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).