disodium;[3-[3-(3-butoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2-methylbutanoate;2,2-dimethylbutanoic acid;2-hydroxyethyl 2-methylbutanoate;[2-hydroxy-3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]propyl] 2,2-dimethylbutanoate;[2-hydroxy-3-[3-(2-phenylpropylsulfanyl)propanoyloxy]propyl] 2-methylbutanoate;methane;bis(methyl 2-methylbutanoate);bis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate)

C108H214N2Na2O36S5 — CID 159816324

About disodium;[3-[3-(3-butoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2-methylbutanoate;2,2-dimethylbutanoic acid;2-hydroxyethyl 2-methylbutanoate;[2-hydroxy-3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]propyl] 2,2-dimethylbutanoate;[2-hydroxy-3-[3-(2-phenylpropylsulfanyl)propanoyloxy]propyl] 2-methylbutanoate;methane;bis(methyl 2-methylbutanoate);bis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate)

disodium;[3-[3-(3-butoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2-methylbutanoate;2,2-dimethylbutanoic acid;2-hydroxyethyl 2-methylbutanoate;[2-hydroxy-3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]propyl] 2,2-dimethylbutanoate;[2-hydroxy-3-[3-(2-phenylpropylsulfanyl)propanoyloxy]propyl] 2-methylbutanoate;methane;bis(methyl 2-methylbutanoate);bis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate) (PubChem CID 159816324) has the molecular formula C108H214N2Na2O36S5 and a molecular weight of 2323.19 g/mol. Its IUPAC name is disodium;[3-[3-(3-butoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2-methylbutanoate;2,2-dimethylbutanoic acid;2-hydroxyethyl 2-methylbutanoate;[2-hydroxy-3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]propyl] 2,2-dimethylbutanoate;[2-hydroxy-3-[3-(2-phenylpropylsulfanyl)propanoyloxy]propyl] 2-methylbutanoate;methane;bis(methyl 2-methylbutanoate);bis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate).

Molecular Properties

• Compound Name: disodium;[3-[3-(3-butoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2-methylbutanoate;2,2-dimethylbutanoic acid;2-hydroxyethyl 2-methylbutanoate;[2-hydroxy-3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]propyl] 2,2-dimethylbutanoate;[2-hydroxy-3-[3-(2-phenylpropylsulfanyl)propanoyloxy]propyl] 2-methylbutanoate;methane;bis(methyl 2-methylbutanoate);bis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate)
• PubChem CID: 159816324
• Molecular Formula: C108H214N2Na2O36S5
• Molecular Weight: 2323.19 g/mol
• Exact Mass: 2321.34
• IUPAC Name: disodium;[3-[3-(3-butoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2-methylbutanoate;2,2-dimethylbutanoic acid;2-hydroxyethyl 2-methylbutanoate;[2-hydroxy-3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]propyl] 2,2-dimethylbutanoate;[2-hydroxy-3-[3-(2-phenylpropylsulfanyl)propanoyloxy]propyl] 2-methylbutanoate;methane;bis(methyl 2-methylbutanoate);bis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate)
• SMILES: C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCC(O)COC(=O)CCSCC(C)(C)C(=O)OC.CCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].CCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].CCC(C)C(=O)OC.CCC(C)C(=O)OC.CCC(C)C(=O)OCC(O)COC(=O)CCSCC(C)c1ccccc1.CCC(C)C(=O)OCCO.CCCCOC(=O)C(C)CSCCC(=O)OCC(O)COC(=O)C(C)CC.[Na+].[Na+]
• InChI: InChI=1S/C20H30O5S.C19H34O7S.C18H32O7S.2C9H19NO4S.C7H14O3.3C6H12O2.8CH4.2Na/c1-4-15(2)20(23)25-13-18(21)12-24-19(22)10-11-26-14-16(3)17-8-6-5-7-9-17;1-5-7-9-24-19(23)15(4)13-27-10-8-17(21)25-11-16(20)12-26-18(22)14(3)6-2;1-7-17(2,3)16(22)25-11-13(19)10-24-14(20)8-9-26-12-18(4,5)15(21)23-6;2*1-5-7(2)8(11)10-9(3,4)6-15(12,13)14;1-3-6(2)7(9)10-5-4-8;1-4-6(2,3)5(7)8;2*1-4-5(2)6(7)8-3;;;;;;;;;;/h5-9,15-16,18,21H,4,10-14H2,1-3H3;14-16,20H,5-13H2,1-4H3;13,19H,7-12H2,1-6H3;2*7H,5-6H2,1-4H3,(H,10,11)(H,12,13,14);6,8H,3-5H2,1-2H3;4H2,1-3H3,(H,7,8);2*5H,4H2,1-3H3;8*1H4;;/q;;;;;;;;;;;;;;;;;2*+1/p-2
• InChIKey: NLQWZDUFYYYGCZ-UHFFFAOYSA-L
• XLogP: 12.71
• TPSA: 580.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 38
• Rotatable Bonds: 59
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2323.19
LogP ≤ 5	12.71
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;[3-[3-(3-butoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2-methylbutanoate;2,2-dimethylbutanoic acid;2-hydroxyethyl 2-methylbutanoate;[2-hydroxy-3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]propyl] 2,2-dimethylbutanoate;[2-hydroxy-3-[3-(2-phenylpropylsulfanyl)propanoyloxy]propyl] 2-methylbutanoate;methane;bis(methyl 2-methylbutanoate);bis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate)?

The IUPAC name of disodium;[3-[3-(3-butoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2-methylbutanoate;2,2-dimethylbutanoic acid;2-hydroxyethyl 2-methylbutanoate;[2-hydroxy-3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]propyl] 2,2-dimethylbutanoate;[2-hydroxy-3-[3-(2-phenylpropylsulfanyl)propanoyloxy]propyl] 2-methylbutanoate;methane;bis(methyl 2-methylbutanoate);bis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate) (CID 159816324) is disodium;[3-[3-(3-butoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2-methylbutanoate;2,2-dimethylbutanoic acid;2-hydroxyethyl 2-methylbutanoate;[2-hydroxy-3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]propyl] 2,2-dimethylbutanoate;[2-hydroxy-3-[3-(2-phenylpropylsulfanyl)propanoyloxy]propyl] 2-methylbutanoate;methane;bis(methyl 2-methylbutanoate);bis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate).

What is the SMILES notation for disodium;[3-[3-(3-butoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2-methylbutanoate;2,2-dimethylbutanoic acid;2-hydroxyethyl 2-methylbutanoate;[2-hydroxy-3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]propyl] 2,2-dimethylbutanoate;[2-hydroxy-3-[3-(2-phenylpropylsulfanyl)propanoyloxy]propyl] 2-methylbutanoate;methane;bis(methyl 2-methylbutanoate);bis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate)?

The canonical SMILES for disodium;[3-[3-(3-butoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2-methylbutanoate;2,2-dimethylbutanoic acid;2-hydroxyethyl 2-methylbutanoate;[2-hydroxy-3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]propyl] 2,2-dimethylbutanoate;[2-hydroxy-3-[3-(2-phenylpropylsulfanyl)propanoyloxy]propyl] 2-methylbutanoate;methane;bis(methyl 2-methylbutanoate);bis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate) is C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCC(O)COC(=O)CCSCC(C)(C)C(=O)OC.CCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].CCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].CCC(C)C(=O)OC.CCC(C)C(=O)OC.CCC(C)C(=O)OCC(O)COC(=O)CCSCC(C)c1ccccc1.CCC(C)C(=O)OCCO.CCCCOC(=O)C(C)CSCCC(=O)OCC(O)COC(=O)C(C)CC.[Na+].[Na+].

What is the InChIKey of disodium;[3-[3-(3-butoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2-methylbutanoate;2,2-dimethylbutanoic acid;2-hydroxyethyl 2-methylbutanoate;[2-hydroxy-3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]propyl] 2,2-dimethylbutanoate;[2-hydroxy-3-[3-(2-phenylpropylsulfanyl)propanoyloxy]propyl] 2-methylbutanoate;methane;bis(methyl 2-methylbutanoate);bis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate)?

The InChIKey is NLQWZDUFYYYGCZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H30O5S.C19H34O7S.C18H32O7S.2C9H19NO4S.C7H14O3.3C6H12O2.8CH4.2Na/c1-4-15(2)20(23)25-13-18(21)12-24-19(22)10-11-26-14-16(3)17-8-6-5-7-9-17;1-5-7-9-24-19(23)15(4)13-27-10-8-17(21)25-11-16(20)12-26-18(22)14(3)6-2;1-7-17(2,3)16(22)25-11-13(19)10-24-14(20)8-9-26-12-18(4,5)15(21)23-6;2*1-5-7(2)8(11)10-9(3,4)6-15(12,13)14;1-3-6(2)7(9)10-5-4-8;1-4-6(2,3)5(7)8;2*1-4-5(2)6(7)8-3;;;;;;;;;;/h5-9,15-16,18,21H,4,10-14H2,1-3H3;14-16,20H,5-13H2,1-4H3;13,19H,7-12H2,1-6H3;2*7H,5-6H2,1-4H3,(H,10,11)(H,12,13,14);6,8H,3-5H2,1-2H3;4H2,1-3H3,(H,7,8);2*5H,4H2,1-3H3;8*1H4;;/q;;;;;;;;;;;;;;;;;2*+1/p-2.

What are the key properties of disodium;[3-[3-(3-butoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2-methylbutanoate;2,2-dimethylbutanoic acid;2-hydroxyethyl 2-methylbutanoate;[2-hydroxy-3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]propyl] 2,2-dimethylbutanoate;[2-hydroxy-3-[3-(2-phenylpropylsulfanyl)propanoyloxy]propyl] 2-methylbutanoate;methane;bis(methyl 2-methylbutanoate);bis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate)?

disodium;[3-[3-(3-butoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2-methylbutanoate;2,2-dimethylbutanoic acid;2-hydroxyethyl 2-methylbutanoate;[2-hydroxy-3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]propyl] 2,2-dimethylbutanoate;[2-hydroxy-3-[3-(2-phenylpropylsulfanyl)propanoyloxy]propyl] 2-methylbutanoate;methane;bis(methyl 2-methylbutanoate);bis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate) has a molecular weight of 2323.19 g/mol, XLogP of 12.71, 59 rotatable bonds, 7 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[3-[3-(3-butoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2-methylbutanoate;2,2-dimethylbutanoic acid;2-hydroxyethyl 2-methylbutanoate;[2-hydroxy-3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]propyl] 2,2-dimethylbutanoate;[2-hydroxy-3-[3-(2-phenylpropylsulfanyl)propanoyloxy]propyl] 2-methylbutanoate;methane;bis(methyl 2-methylbutanoate);bis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate) is sourced from PubChem (CID 159816324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).