disodium;bis([7-(2,2-dimethylbutanoylamino)-4-oxoheptyl] 2-methylprop-2-enoate);tris(4-[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate);bis(2-(2,2-dimethylbutanoyloxy)ethyl hydrogen phosphate);tris(2-methoxyethyl 2,2-dimethylbutanoate)

C122H240N8Na2O41P2S3 — CID 162223904

About disodium;bis([7-(2,2-dimethylbutanoylamino)-4-oxoheptyl] 2-methylprop-2-enoate);tris(4-[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate);bis(2-(2,2-dimethylbutanoyloxy)ethyl hydrogen phosphate);tris(2-methoxyethyl 2,2-dimethylbutanoate)

disodium;bis([7-(2,2-dimethylbutanoylamino)-4-oxoheptyl] 2-methylprop-2-enoate);tris(4-[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate);bis(2-(2,2-dimethylbutanoyloxy)ethyl hydrogen phosphate);tris(2-methoxyethyl 2,2-dimethylbutanoate) (PubChem CID 162223904) has the molecular formula C122H240N8Na2O41P2S3 and a molecular weight of 2679.41 g/mol. Its IUPAC name is disodium;bis([7-(2,2-dimethylbutanoylamino)-4-oxoheptyl] 2-methylprop-2-enoate);tris(4-[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate);bis(2-(2,2-dimethylbutanoyloxy)ethyl hydrogen phosphate);tris(2-methoxyethyl 2,2-dimethylbutanoate).

Molecular Properties

• Compound Name: disodium;bis([7-(2,2-dimethylbutanoylamino)-4-oxoheptyl] 2-methylprop-2-enoate);tris(4-[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate);bis(2-(2,2-dimethylbutanoyloxy)ethyl hydrogen phosphate);tris(2-methoxyethyl 2,2-dimethylbutanoate)
• PubChem CID: 162223904
• Molecular Formula: C122H240N8Na2O41P2S3
• Molecular Weight: 2679.41 g/mol
• Exact Mass: 2677.54
• IUPAC Name: disodium;bis([7-(2,2-dimethylbutanoylamino)-4-oxoheptyl] 2-methylprop-2-enoate);tris(4-[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate);bis(2-(2,2-dimethylbutanoyloxy)ethyl hydrogen phosphate);tris(2-methoxyethyl 2,2-dimethylbutanoate)
• SMILES: C=C(C)C(=O)OCCCC(=O)CCCNC(=O)C(C)(C)CC.C=C(C)C(=O)OCCCC(=O)CCCNC(=O)C(C)(C)CC.CCC(C)(C)C(=O)NCCC[N+](C)(C)CCCCS(=O)(=O)[O-].CCC(C)(C)C(=O)NCCC[N+](C)(C)CCCCS(=O)(=O)[O-].CCC(C)(C)C(=O)NCCC[N+](C)(C)CCCCS(=O)(=O)[O-].CCC(C)(C)C(=O)OCCOC.CCC(C)(C)C(=O)OCCOC.CCC(C)(C)C(=O)OCCOC.CCC(C)(C)C(=O)OCCOP(=O)([O-])O.CCC(C)(C)C(=O)OCCOP(=O)([O-])O.[Na+].[Na+]
• InChI: InChI=1S/2C17H29NO4.3C15H32N2O4S.3C9H18O3.2C8H17O6P.2Na/c2*1-6-17(4,5)16(21)18-11-7-9-14(19)10-8-12-22-15(20)13(2)3;3*1-6-15(2,3)14(18)16-10-9-12-17(4,5)11-7-8-13-22(19,20)21;3*1-5-9(2,3)8(10)12-7-6-11-4;2*1-4-8(2,3)7(9)13-5-6-14-15(10,11)12;;/h2*2,6-12H2,1,3-5H3,(H,18,21);3*6-13H2,1-5H3,(H-,16,18,19,20,21);3*5-7H2,1-4H3;2*4-6H2,1-3H3,(H2,10,11,12);;/q;;;;;;;;;;2*+1/p-2
• InChIKey: ZUMOTEINJHWPPQ-UHFFFAOYSA-L
• XLogP: 9.30
• TPSA: 702.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 39
• Rotatable Bonds: 82
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2679.41
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	39

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;bis([7-(2,2-dimethylbutanoylamino)-4-oxoheptyl] 2-methylprop-2-enoate);tris(4-[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate);bis(2-(2,2-dimethylbutanoyloxy)ethyl hydrogen phosphate);tris(2-methoxyethyl 2,2-dimethylbutanoate)?

The IUPAC name of disodium;bis([7-(2,2-dimethylbutanoylamino)-4-oxoheptyl] 2-methylprop-2-enoate);tris(4-[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate);bis(2-(2,2-dimethylbutanoyloxy)ethyl hydrogen phosphate);tris(2-methoxyethyl 2,2-dimethylbutanoate) (CID 162223904) is disodium;bis([7-(2,2-dimethylbutanoylamino)-4-oxoheptyl] 2-methylprop-2-enoate);tris(4-[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate);bis(2-(2,2-dimethylbutanoyloxy)ethyl hydrogen phosphate);tris(2-methoxyethyl 2,2-dimethylbutanoate).

What is the SMILES notation for disodium;bis([7-(2,2-dimethylbutanoylamino)-4-oxoheptyl] 2-methylprop-2-enoate);tris(4-[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate);bis(2-(2,2-dimethylbutanoyloxy)ethyl hydrogen phosphate);tris(2-methoxyethyl 2,2-dimethylbutanoate)?

The canonical SMILES for disodium;bis([7-(2,2-dimethylbutanoylamino)-4-oxoheptyl] 2-methylprop-2-enoate);tris(4-[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate);bis(2-(2,2-dimethylbutanoyloxy)ethyl hydrogen phosphate);tris(2-methoxyethyl 2,2-dimethylbutanoate) is C=C(C)C(=O)OCCCC(=O)CCCNC(=O)C(C)(C)CC.C=C(C)C(=O)OCCCC(=O)CCCNC(=O)C(C)(C)CC.CCC(C)(C)C(=O)NCCC[N+](C)(C)CCCCS(=O)(=O)[O-].CCC(C)(C)C(=O)NCCC[N+](C)(C)CCCCS(=O)(=O)[O-].CCC(C)(C)C(=O)NCCC[N+](C)(C)CCCCS(=O)(=O)[O-].CCC(C)(C)C(=O)OCCOC.CCC(C)(C)C(=O)OCCOC.CCC(C)(C)C(=O)OCCOC.CCC(C)(C)C(=O)OCCOP(=O)([O-])O.CCC(C)(C)C(=O)OCCOP(=O)([O-])O.[Na+].[Na+].

What is the InChIKey of disodium;bis([7-(2,2-dimethylbutanoylamino)-4-oxoheptyl] 2-methylprop-2-enoate);tris(4-[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate);bis(2-(2,2-dimethylbutanoyloxy)ethyl hydrogen phosphate);tris(2-methoxyethyl 2,2-dimethylbutanoate)?

The InChIKey is ZUMOTEINJHWPPQ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H29NO4.3C15H32N2O4S.3C9H18O3.2C8H17O6P.2Na/c2*1-6-17(4,5)16(21)18-11-7-9-14(19)10-8-12-22-15(20)13(2)3;3*1-6-15(2,3)14(18)16-10-9-12-17(4,5)11-7-8-13-22(19,20)21;3*1-5-9(2,3)8(10)12-7-6-11-4;2*1-4-8(2,3)7(9)13-5-6-14-15(10,11)12;;/h2*2,6-12H2,1,3-5H3,(H,18,21);3*6-13H2,1-5H3,(H-,16,18,19,20,21);3*5-7H2,1-4H3;2*4-6H2,1-3H3,(H2,10,11,12);;/q;;;;;;;;;;2*+1/p-2.

What are the key properties of disodium;bis([7-(2,2-dimethylbutanoylamino)-4-oxoheptyl] 2-methylprop-2-enoate);tris(4-[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate);bis(2-(2,2-dimethylbutanoyloxy)ethyl hydrogen phosphate);tris(2-methoxyethyl 2,2-dimethylbutanoate)?

disodium;bis([7-(2,2-dimethylbutanoylamino)-4-oxoheptyl] 2-methylprop-2-enoate);tris(4-[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate);bis(2-(2,2-dimethylbutanoyloxy)ethyl hydrogen phosphate);tris(2-methoxyethyl 2,2-dimethylbutanoate) has a molecular weight of 2679.41 g/mol, XLogP of 9.30, 82 rotatable bonds, 7 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;bis([7-(2,2-dimethylbutanoylamino)-4-oxoheptyl] 2-methylprop-2-enoate);tris(4-[3-(2,2-dimethylbutanoylamino)propyl-dimethylazaniumyl]butane-1-sulfonate);bis(2-(2,2-dimethylbutanoyloxy)ethyl hydrogen phosphate);tris(2-methoxyethyl 2,2-dimethylbutanoate) is sourced from PubChem (CID 162223904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).