6-[dimethyl(2-propanoyloxyicosyl)azaniumyl]hexanoate

C31H61NO4 — CID 88681860

IUPAC6-[dimethyl(2-propanoyloxyicosyl)azaniumyl]hexanoate
SMILESCCCCCCCCCCCCCCCCCCC(C[N+](C)(C)CCCCCC(=O)[O-])OC(=O)CC
InChIInChI=1S/C31H61NO4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-29(36-31(35)6-2)28-32(3,4)27-24-21-23-26-30(33)34/h29H,5-28H2,1-4H3
InChIKeyASIKSUOWNPXSGB-UHFFFAOYSA-N
MW511.83 g/mol
LogP7.35
Rot. Bonds27

About 6-[dimethyl(2-propanoyloxyicosyl)azaniumyl]hexanoate

6-[dimethyl(2-propanoyloxyicosyl)azaniumyl]hexanoate (PubChem CID 88681860) has the molecular formula C31H61NO4 and a molecular weight of 511.83 g/mol. Its IUPAC name is 6-[dimethyl(2-propanoyloxyicosyl)azaniumyl]hexanoate.

Molecular Properties

Compound Name6-[dimethyl(2-propanoyloxyicosyl)azaniumyl]hexanoate
PubChem CID88681860
Molecular FormulaC31H61NO4
Molecular Weight511.83 g/mol
Exact Mass511.46
IUPAC Name6-[dimethyl(2-propanoyloxyicosyl)azaniumyl]hexanoate
SMILESCCCCCCCCCCCCCCCCCCC(C[N+](C)(C)CCCCCC(=O)[O-])OC(=O)CC
InChIInChI=1S/C31H61NO4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-29(36-31(35)6-2)28-32(3,4)27-24-21-23-26-30(33)34/h29H,5-28H2,1-4H3
InChIKeyASIKSUOWNPXSGB-UHFFFAOYSA-N
XLogP7.35
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.83
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-[dimethyl(2-propanoyloxyoctadecyl)azaniumyl]butanoate
CID 88682002
4-carboxybutyl-dimethyl-(2-propanoyloxyicosyl)azanium
CID 88684220
4-[dimethyl-[2-[(Z)-octadec-9-enoyl]oxyhexadecyl]azaniumyl]butanoate
CID 88682241
3-carboxypropyl-dimethyl-(2-propanoyloxyoctadecyl)azanium
CID 88682003
11-[2-hydroxytetradecyl(dimethyl)azaniumyl]undecanoate
CID 88683102
2-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]acetate;4-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]butanoate
CID 88682350
2-acetyloxydecyl-dimethyl-octylazanium
CID 88514378
13-hexadecanoyloxyoctadecanoate
CID 86290203
carboxymethyl-dimethyl-(2-octadecanoyloxyoctadecyl)azanium
CID 88682410
8-[decyl(dimethyl)azaniumyl]octanoate
CID 175686111
dihexadecyl(dimethyl)azanium;dodecanoate
CID 18702866
dimethyl(dioctadecyl)azanium;dodecanoate
CID 20560140

Frequently Asked Questions

What is the IUPAC name of 6-[dimethyl(2-propanoyloxyicosyl)azaniumyl]hexanoate?
The IUPAC name of 6-[dimethyl(2-propanoyloxyicosyl)azaniumyl]hexanoate (CID 88681860) is 6-[dimethyl(2-propanoyloxyicosyl)azaniumyl]hexanoate.
What is the SMILES notation for 6-[dimethyl(2-propanoyloxyicosyl)azaniumyl]hexanoate?
The canonical SMILES for 6-[dimethyl(2-propanoyloxyicosyl)azaniumyl]hexanoate is CCCCCCCCCCCCCCCCCCC(C[N+](C)(C)CCCCCC(=O)[O-])OC(=O)CC.
What is the InChIKey of 6-[dimethyl(2-propanoyloxyicosyl)azaniumyl]hexanoate?
The InChIKey is ASIKSUOWNPXSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H61NO4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-29(36-31(35)6-2)28-32(3,4)27-24-21-23-26-30(33)34/h29H,5-28H2,1-4H3.
What are the key properties of 6-[dimethyl(2-propanoyloxyicosyl)azaniumyl]hexanoate?
6-[dimethyl(2-propanoyloxyicosyl)azaniumyl]hexanoate has a molecular weight of 511.83 g/mol, XLogP of 7.35, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[dimethyl(2-propanoyloxyicosyl)azaniumyl]hexanoate is sourced from PubChem (CID 88681860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).