disodium;bis(2,2-dimethylbutanoic acid);bis(2-(2,2-dimethylbutanoylamino)ethyl 2-methylprop-2-enoate);2-hydroxyethyl 2,2-dimethylbutanoate;bis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate);2-methyl-N-propan-2-ylbutanamide;2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl 2,2-dimethylbutanoate;tris(2-phosphonooxyethyl 2,2-dimethylbutanoate)

C110H212N5Na2O46P3S2 — CID 161439019

About disodium;bis(2,2-dimethylbutanoic acid);bis(2-(2,2-dimethylbutanoylamino)ethyl 2-methylprop-2-enoate);2-hydroxyethyl 2,2-dimethylbutanoate;bis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate);2-methyl-N-propan-2-ylbutanamide;2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl 2,2-dimethylbutanoate;tris(2-phosphonooxyethyl 2,2-dimethylbutanoate)

disodium;bis(2,2-dimethylbutanoic acid);bis(2-(2,2-dimethylbutanoylamino)ethyl 2-methylprop-2-enoate);2-hydroxyethyl 2,2-dimethylbutanoate;bis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate);2-methyl-N-propan-2-ylbutanamide;2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl 2,2-dimethylbutanoate;tris(2-phosphonooxyethyl 2,2-dimethylbutanoate) (PubChem CID 161439019) has the molecular formula C110H212N5Na2O46P3S2 and a molecular weight of 2543.93 g/mol. Its IUPAC name is disodium;bis(2,2-dimethylbutanoic acid);bis(2-(2,2-dimethylbutanoylamino)ethyl 2-methylprop-2-enoate);2-hydroxyethyl 2,2-dimethylbutanoate;bis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate);2-methyl-N-propan-2-ylbutanamide;2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl 2,2-dimethylbutanoate;tris(2-phosphonooxyethyl 2,2-dimethylbutanoate).

Molecular Properties

• Compound Name: disodium;bis(2,2-dimethylbutanoic acid);bis(2-(2,2-dimethylbutanoylamino)ethyl 2-methylprop-2-enoate);2-hydroxyethyl 2,2-dimethylbutanoate;bis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate);2-methyl-N-propan-2-ylbutanamide;2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl 2,2-dimethylbutanoate;tris(2-phosphonooxyethyl 2,2-dimethylbutanoate)
• PubChem CID: 161439019
• Molecular Formula: C110H212N5Na2O46P3S2
• Molecular Weight: 2543.93 g/mol
• Exact Mass: 2542.29
• IUPAC Name: disodium;bis(2,2-dimethylbutanoic acid);bis(2-(2,2-dimethylbutanoylamino)ethyl 2-methylprop-2-enoate);2-hydroxyethyl 2,2-dimethylbutanoate;bis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate);2-methyl-N-propan-2-ylbutanamide;2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl 2,2-dimethylbutanoate;tris(2-phosphonooxyethyl 2,2-dimethylbutanoate)
• SMILES: C=C(C)C(=O)OCCCC(=O)OCCOC(=O)C(C)(C)CC.C=C(C)C(=O)OCCNC(=O)C(C)(C)CC.C=C(C)C(=O)OCCNC(=O)C(C)(C)CC.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCOP(=O)(O)O.CCC(C)(C)C(=O)OCCOP(=O)(O)O.CCC(C)(C)C(=O)OCCOP(=O)(O)O.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)NC(C)C.[Na+].[Na+]
• InChI: InChI=1S/C16H26O6.2C12H21NO3.2C9H19NO4S.C8H17NO.3C8H17O6P.C8H16O3.2C6H12O2.2Na/c1-6-16(4,5)15(19)22-11-10-20-13(17)8-7-9-21-14(18)12(2)3;2*1-6-12(4,5)11(15)13-7-8-16-10(14)9(2)3;2*1-5-7(2)8(11)10-9(3,4)6-15(12,13)14;1-5-7(4)8(10)9-6(2)3;3*1-4-8(2,3)7(9)13-5-6-14-15(10,11)12;1-4-8(2,3)7(10)11-6-5-9;2*1-4-6(2,3)5(7)8;;/h2,6-11H2,1,3-5H3;2*2,6-8H2,1,3-5H3,(H,13,15);2*7H,5-6H2,1-4H3,(H,10,11)(H,12,13,14);6-7H,5H2,1-4H3,(H,9,10);3*4-6H2,1-3H3,(H2,10,11,12);9H,4-6H2,1-3H3;2*4H2,1-3H3,(H,7,8);;/q;;;;;;;;;;;;2*+1/p-2
• InChIKey: VZAGLWJOIIEATQ-UHFFFAOYSA-L
• XLogP: 9.43
• TPSA: 791.71 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 38
• Rotatable Bonds: 61
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2543.93
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	14
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;bis(2,2-dimethylbutanoic acid);bis(2-(2,2-dimethylbutanoylamino)ethyl 2-methylprop-2-enoate);2-hydroxyethyl 2,2-dimethylbutanoate;bis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate);2-methyl-N-propan-2-ylbutanamide;2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl 2,2-dimethylbutanoate;tris(2-phosphonooxyethyl 2,2-dimethylbutanoate)?

The IUPAC name of disodium;bis(2,2-dimethylbutanoic acid);bis(2-(2,2-dimethylbutanoylamino)ethyl 2-methylprop-2-enoate);2-hydroxyethyl 2,2-dimethylbutanoate;bis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate);2-methyl-N-propan-2-ylbutanamide;2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl 2,2-dimethylbutanoate;tris(2-phosphonooxyethyl 2,2-dimethylbutanoate) (CID 161439019) is disodium;bis(2,2-dimethylbutanoic acid);bis(2-(2,2-dimethylbutanoylamino)ethyl 2-methylprop-2-enoate);2-hydroxyethyl 2,2-dimethylbutanoate;bis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate);2-methyl-N-propan-2-ylbutanamide;2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl 2,2-dimethylbutanoate;tris(2-phosphonooxyethyl 2,2-dimethylbutanoate).

What is the SMILES notation for disodium;bis(2,2-dimethylbutanoic acid);bis(2-(2,2-dimethylbutanoylamino)ethyl 2-methylprop-2-enoate);2-hydroxyethyl 2,2-dimethylbutanoate;bis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate);2-methyl-N-propan-2-ylbutanamide;2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl 2,2-dimethylbutanoate;tris(2-phosphonooxyethyl 2,2-dimethylbutanoate)?

The canonical SMILES for disodium;bis(2,2-dimethylbutanoic acid);bis(2-(2,2-dimethylbutanoylamino)ethyl 2-methylprop-2-enoate);2-hydroxyethyl 2,2-dimethylbutanoate;bis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate);2-methyl-N-propan-2-ylbutanamide;2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl 2,2-dimethylbutanoate;tris(2-phosphonooxyethyl 2,2-dimethylbutanoate) is C=C(C)C(=O)OCCCC(=O)OCCOC(=O)C(C)(C)CC.C=C(C)C(=O)OCCNC(=O)C(C)(C)CC.C=C(C)C(=O)OCCNC(=O)C(C)(C)CC.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCCO.CCC(C)(C)C(=O)OCCOP(=O)(O)O.CCC(C)(C)C(=O)OCCOP(=O)(O)O.CCC(C)(C)C(=O)OCCOP(=O)(O)O.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)NC(C)C.[Na+].[Na+].

What is the InChIKey of disodium;bis(2,2-dimethylbutanoic acid);bis(2-(2,2-dimethylbutanoylamino)ethyl 2-methylprop-2-enoate);2-hydroxyethyl 2,2-dimethylbutanoate;bis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate);2-methyl-N-propan-2-ylbutanamide;2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl 2,2-dimethylbutanoate;tris(2-phosphonooxyethyl 2,2-dimethylbutanoate)?

The InChIKey is VZAGLWJOIIEATQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H26O6.2C12H21NO3.2C9H19NO4S.C8H17NO.3C8H17O6P.C8H16O3.2C6H12O2.2Na/c1-6-16(4,5)15(19)22-11-10-20-13(17)8-7-9-21-14(18)12(2)3;2*1-6-12(4,5)11(15)13-7-8-16-10(14)9(2)3;2*1-5-7(2)8(11)10-9(3,4)6-15(12,13)14;1-5-7(4)8(10)9-6(2)3;3*1-4-8(2,3)7(9)13-5-6-14-15(10,11)12;1-4-8(2,3)7(10)11-6-5-9;2*1-4-6(2,3)5(7)8;;/h2,6-11H2,1,3-5H3;2*2,6-8H2,1,3-5H3,(H,13,15);2*7H,5-6H2,1-4H3,(H,10,11)(H,12,13,14);6-7H,5H2,1-4H3,(H,9,10);3*4-6H2,1-3H3,(H2,10,11,12);9H,4-6H2,1-3H3;2*4H2,1-3H3,(H,7,8);;/q;;;;;;;;;;;;2*+1/p-2.

What are the key properties of disodium;bis(2,2-dimethylbutanoic acid);bis(2-(2,2-dimethylbutanoylamino)ethyl 2-methylprop-2-enoate);2-hydroxyethyl 2,2-dimethylbutanoate;bis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate);2-methyl-N-propan-2-ylbutanamide;2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl 2,2-dimethylbutanoate;tris(2-phosphonooxyethyl 2,2-dimethylbutanoate)?

disodium;bis(2,2-dimethylbutanoic acid);bis(2-(2,2-dimethylbutanoylamino)ethyl 2-methylprop-2-enoate);2-hydroxyethyl 2,2-dimethylbutanoate;bis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate);2-methyl-N-propan-2-ylbutanamide;2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl 2,2-dimethylbutanoate;tris(2-phosphonooxyethyl 2,2-dimethylbutanoate) has a molecular weight of 2543.93 g/mol, XLogP of 9.43, 61 rotatable bonds, 14 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;bis(2,2-dimethylbutanoic acid);bis(2-(2,2-dimethylbutanoylamino)ethyl 2-methylprop-2-enoate);2-hydroxyethyl 2,2-dimethylbutanoate;bis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate);2-methyl-N-propan-2-ylbutanamide;2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl 2,2-dimethylbutanoate;tris(2-phosphonooxyethyl 2,2-dimethylbutanoate) is sourced from PubChem (CID 161439019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).