4-[dimethyl(2-propanoyloxyoctadecyl)azaniumyl]butanoate

C27H53NO4 — CID 88682002

IUPAC4-[dimethyl(2-propanoyloxyoctadecyl)azaniumyl]butanoate
SMILESCCCCCCCCCCCCCCCCC(C[N+](C)(C)CCCC(=O)[O-])OC(=O)CC
InChIInChI=1S/C27H53NO4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-25(32-27(31)6-2)24-28(3,4)23-20-22-26(29)30/h25H,5-24H2,1-4H3
InChIKeyFSVNCIORUNDEIQ-UHFFFAOYSA-N
MW455.72 g/mol
LogP5.79
Rot. Bonds23

About 4-[dimethyl(2-propanoyloxyoctadecyl)azaniumyl]butanoate

4-[dimethyl(2-propanoyloxyoctadecyl)azaniumyl]butanoate (PubChem CID 88682002) has the molecular formula C27H53NO4 and a molecular weight of 455.72 g/mol. Its IUPAC name is 4-[dimethyl(2-propanoyloxyoctadecyl)azaniumyl]butanoate.

Molecular Properties

Compound Name4-[dimethyl(2-propanoyloxyoctadecyl)azaniumyl]butanoate
PubChem CID88682002
Molecular FormulaC27H53NO4
Molecular Weight455.72 g/mol
Exact Mass455.40
IUPAC Name4-[dimethyl(2-propanoyloxyoctadecyl)azaniumyl]butanoate
SMILESCCCCCCCCCCCCCCCCC(C[N+](C)(C)CCCC(=O)[O-])OC(=O)CC
InChIInChI=1S/C27H53NO4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-25(32-27(31)6-2)24-28(3,4)23-20-22-26(29)30/h25H,5-24H2,1-4H3
InChIKeyFSVNCIORUNDEIQ-UHFFFAOYSA-N
XLogP5.79
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.72
LogP ≤ 55.79
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

6-[dimethyl(2-propanoyloxyicosyl)azaniumyl]hexanoate
CID 88681860
3-carboxypropyl-dimethyl-(2-propanoyloxyoctadecyl)azanium
CID 88682003
4-[dimethyl-[2-[(Z)-octadec-9-enoyl]oxyhexadecyl]azaniumyl]butanoate
CID 88682241
4-carboxybutyl-dimethyl-(2-propanoyloxyicosyl)azanium
CID 88684220
2-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]acetate;4-[dimethyl-[2-(methylcarbamoyloxy)icosyl]azaniumyl]butanoate
CID 88682350
11-[2-hydroxytetradecyl(dimethyl)azaniumyl]undecanoate
CID 88683102
2-acetyloxydecyl-dimethyl-octylazanium
CID 88514378
13-hexadecanoyloxyoctadecanoate
CID 86290203
octadecan-7-yl propanoate
CID 87732278
tetradecan-6-yl propanoate
CID 15483723
3-carboxypropyl-dimethyl-[2-[(Z)-octadec-9-enoyl]oxyicosyl]azanium
CID 88681914
carboxymethyl-dimethyl-(2-octadecanoyloxyoctadecyl)azanium
CID 88682410

Frequently Asked Questions

What is the IUPAC name of 4-[dimethyl(2-propanoyloxyoctadecyl)azaniumyl]butanoate?
The IUPAC name of 4-[dimethyl(2-propanoyloxyoctadecyl)azaniumyl]butanoate (CID 88682002) is 4-[dimethyl(2-propanoyloxyoctadecyl)azaniumyl]butanoate.
What is the SMILES notation for 4-[dimethyl(2-propanoyloxyoctadecyl)azaniumyl]butanoate?
The canonical SMILES for 4-[dimethyl(2-propanoyloxyoctadecyl)azaniumyl]butanoate is CCCCCCCCCCCCCCCCC(C[N+](C)(C)CCCC(=O)[O-])OC(=O)CC.
What is the InChIKey of 4-[dimethyl(2-propanoyloxyoctadecyl)azaniumyl]butanoate?
The InChIKey is FSVNCIORUNDEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H53NO4/c1-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-25(32-27(31)6-2)24-28(3,4)23-20-22-26(29)30/h25H,5-24H2,1-4H3.
What are the key properties of 4-[dimethyl(2-propanoyloxyoctadecyl)azaniumyl]butanoate?
4-[dimethyl(2-propanoyloxyoctadecyl)azaniumyl]butanoate has a molecular weight of 455.72 g/mol, XLogP of 5.79, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethyl(2-propanoyloxyoctadecyl)azaniumyl]butanoate is sourced from PubChem (CID 88682002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).