2-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]acetate;4-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]butanoate

C54H108N4O8 — CID 88682350

IUPAC2-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]acetate;4-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]butanoate
SMILESCCCCCCCCCCCCCCCCCCC(C[N+](C)(C)CC(=O)[O-])OC(=O)NC.CCCCCCCCCCCCCCCCCCC(C[N+](C)(C)CCCC(=O)[O-])OC(=O)NC
InChIInChI=1S/C28H56N2O4.C26H52N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26(34-28(33)29-2)25-30(3,4)24-21-23-27(31)32;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(32-26(31)27-2)22-28(3,4)23-25(29)30/h26H,5-25H2,1-4H3,(H-,29,31,32,33);24H,5-23H2,1-4H3,(H-,27,29,30,31)
InChIKeyPBDJGDURRNFQQB-UHFFFAOYSA-N
MW941.48 g/mol
LogP11.16
Rot. Bonds46

About 2-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]acetate;4-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]butanoate

2-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]acetate;4-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]butanoate (PubChem CID 88682350) has the molecular formula C54H108N4O8 and a molecular weight of 941.48 g/mol. Its IUPAC name is 2-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]acetate;4-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]butanoate.

Molecular Properties

Compound Name2-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]acetate;4-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]butanoate
PubChem CID88682350
Molecular FormulaC54H108N4O8
Molecular Weight941.48 g/mol
Exact Mass940.82
IUPAC Name2-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]acetate;4-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]butanoate
SMILESCCCCCCCCCCCCCCCCCCC(C[N+](C)(C)CC(=O)[O-])OC(=O)NC.CCCCCCCCCCCCCCCCCCC(C[N+](C)(C)CCCC(=O)[O-])OC(=O)NC
InChIInChI=1S/C28H56N2O4.C26H52N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26(34-28(33)29-2)25-30(3,4)24-21-23-27(31)32;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(32-26(31)27-2)22-28(3,4)23-25(29)30/h26H,5-25H2,1-4H3,(H-,29,31,32,33);24H,5-23H2,1-4H3,(H-,27,29,30,31)
InChIKeyPBDJGDURRNFQQB-UHFFFAOYSA-N
XLogP11.16
TPSA156.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds46
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.48
LogP ≤ 511.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-carboxypropyl-dimethyl-[2-(methylcarbamoyloxy)icosyl]azanium
CID 88682352
4-[dimethyl(2-propanoyloxyoctadecyl)azaniumyl]butanoate
CID 88682002
6-[dimethyl(2-propanoyloxyicosyl)azaniumyl]hexanoate
CID 88681860
4-[dimethyl-[2-[(Z)-octadec-9-enoyl]oxyhexadecyl]azaniumyl]butanoate
CID 88682241
11-[2-hydroxytetradecyl(dimethyl)azaniumyl]undecanoate
CID 88683102
2-acetyloxydecyl-dimethyl-octylazanium
CID 88514378
3-carboxypropyl-dimethyl-(2-propanoyloxyoctadecyl)azanium
CID 88682003
carboxymethyl-dimethyl-(2-octadecanoyloxyoctadecyl)azanium
CID 88682410
2-acetyloxyoctadecyl-(2-carboxyethyl)-dimethylazanium
CID 88682437
2-[dodecyl(dimethyl)azaniumyl]acetate
CID 172850444
4-carboxybutyl-dimethyl-(2-propanoyloxyicosyl)azanium
CID 88684220
dimethyl(dioctadecyl)azanium;dodecanoate
CID 20560140

Frequently Asked Questions

What is the IUPAC name of 2-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]acetate;4-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]butanoate?
The IUPAC name of 2-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]acetate;4-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]butanoate (CID 88682350) is 2-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]acetate;4-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]butanoate.
What is the SMILES notation for 2-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]acetate;4-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]butanoate?
The canonical SMILES for 2-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]acetate;4-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]butanoate is CCCCCCCCCCCCCCCCCCC(C[N+](C)(C)CC(=O)[O-])OC(=O)NC.CCCCCCCCCCCCCCCCCCC(C[N+](C)(C)CCCC(=O)[O-])OC(=O)NC.
What is the InChIKey of 2-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]acetate;4-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]butanoate?
The InChIKey is PBDJGDURRNFQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56N2O4.C26H52N2O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-26(34-28(33)29-2)25-30(3,4)24-21-23-27(31)32;1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(32-26(31)27-2)22-28(3,4)23-25(29)30/h26H,5-25H2,1-4H3,(H-,29,31,32,33);24H,5-23H2,1-4H3,(H-,27,29,30,31).
What are the key properties of 2-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]acetate;4-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]butanoate?
2-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]acetate;4-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]butanoate has a molecular weight of 941.48 g/mol, XLogP of 11.16, 46 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]acetate;4-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]butanoate is sourced from PubChem (CID 88682350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).