5-[diethyl(hexadecyl)azaniumyl]pentanoate

C25H51NO2 — CID 88739288

IUPAC5-[diethyl(hexadecyl)azaniumyl]pentanoate
SMILESCCCCCCCCCCCCCCCC[N+](CC)(CC)CCCCC(=O)[O-]
InChIInChI=1S/C25H51NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-20-23-26(5-2,6-3)24-21-19-22-25(27)28/h4-24H2,1-3H3
InChIKeyXKSBALLYKOSJKV-UHFFFAOYSA-N
MW397.69 g/mol
LogP6.24
Rot. Bonds22

About 5-[diethyl(hexadecyl)azaniumyl]pentanoate

5-[diethyl(hexadecyl)azaniumyl]pentanoate (PubChem CID 88739288) has the molecular formula C25H51NO2 and a molecular weight of 397.69 g/mol. Its IUPAC name is 5-[diethyl(hexadecyl)azaniumyl]pentanoate.

Molecular Properties

Compound Name5-[diethyl(hexadecyl)azaniumyl]pentanoate
PubChem CID88739288
Molecular FormulaC25H51NO2
Molecular Weight397.69 g/mol
Exact Mass397.39
IUPAC Name5-[diethyl(hexadecyl)azaniumyl]pentanoate
SMILESCCCCCCCCCCCCCCCC[N+](CC)(CC)CCCCC(=O)[O-]
InChIInChI=1S/C25H51NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-20-23-26(5-2,6-3)24-21-19-22-25(27)28/h4-24H2,1-3H3
InChIKeyXKSBALLYKOSJKV-UHFFFAOYSA-N
XLogP6.24
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.69
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

bis(didodecyl(diethyl)azanium);hexanedioate
CID 139963461
3-[diethyl(hexadecyl)azaniumyl]propanoate
CID 18764665
19-(tributylazaniumyl)nonadecanoate
CID 172767534
10-(tributylazaniumyl)decanoate
CID 172737661
(Z)-octadec-9-enoate;tetraoctylazanium
CID 118289722
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
6-hydroxyhexanoate;tetrabutylazanium
CID 156828244
dihexadecyl(dimethyl)azanium;dodecanoate
CID 18702866
8-[decyl(dimethyl)azaniumyl]octanoate
CID 175686111
dimethyl(dioctadecyl)azanium;dodecanoate
CID 20560140

Frequently Asked Questions

What is the IUPAC name of 5-[diethyl(hexadecyl)azaniumyl]pentanoate?
The IUPAC name of 5-[diethyl(hexadecyl)azaniumyl]pentanoate (CID 88739288) is 5-[diethyl(hexadecyl)azaniumyl]pentanoate.
What is the SMILES notation for 5-[diethyl(hexadecyl)azaniumyl]pentanoate?
The canonical SMILES for 5-[diethyl(hexadecyl)azaniumyl]pentanoate is CCCCCCCCCCCCCCCC[N+](CC)(CC)CCCCC(=O)[O-].
What is the InChIKey of 5-[diethyl(hexadecyl)azaniumyl]pentanoate?
The InChIKey is XKSBALLYKOSJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-20-23-26(5-2,6-3)24-21-19-22-25(27)28/h4-24H2,1-3H3.
What are the key properties of 5-[diethyl(hexadecyl)azaniumyl]pentanoate?
5-[diethyl(hexadecyl)azaniumyl]pentanoate has a molecular weight of 397.69 g/mol, XLogP of 6.24, 22 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[diethyl(hexadecyl)azaniumyl]pentanoate is sourced from PubChem (CID 88739288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).