2-(diethylazaniumyl)-3-hexadecylbenzoate

C27H47NO2 — CID 139977319

IUPAC2-(diethylazaniumyl)-3-hexadecylbenzoate
SMILESCCCCCCCCCCCCCCCCc1cccc(C(=O)[O-])c1[NH+](CC)CC
InChIInChI=1S/C27H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-22-20-23-25(27(29)30)26(24)28(5-2)6-3/h20,22-23H,4-19,21H2,1-3H3,(H,29,30)
InChIKeyAVWJOJHEWVPIOX-UHFFFAOYSA-N
MW417.68 g/mol
LogP5.63
Rot. Bonds19

About 2-(diethylazaniumyl)-3-hexadecylbenzoate

2-(diethylazaniumyl)-3-hexadecylbenzoate (PubChem CID 139977319) has the molecular formula C27H47NO2 and a molecular weight of 417.68 g/mol. Its IUPAC name is 2-(diethylazaniumyl)-3-hexadecylbenzoate.

Molecular Properties

Compound Name2-(diethylazaniumyl)-3-hexadecylbenzoate
PubChem CID139977319
Molecular FormulaC27H47NO2
Molecular Weight417.68 g/mol
Exact Mass417.36
IUPAC Name2-(diethylazaniumyl)-3-hexadecylbenzoate
SMILESCCCCCCCCCCCCCCCCc1cccc(C(=O)[O-])c1[NH+](CC)CC
InChIInChI=1S/C27H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-22-20-23-25(27(29)30)26(24)28(5-2)6-3/h20,22-23H,4-19,21H2,1-3H3,(H,29,30)
InChIKeyAVWJOJHEWVPIOX-UHFFFAOYSA-N
XLogP5.63
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.68
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

magnesium bis(2-hexylbenzoate)
CID 70520345
zinc bis(2-heptylbenzoate)
CID 101299904
disodium;3-hexadecylphthalate
CID 70534514
disodium;3-octylphthalate
CID 101286982
sodium 2-pentylbenzoate
CID 23698943
potassium 2-pentylbenzoate
CID 175429572
2-(diethylazaniumyl)-3-hexadecylbenzenesulfonate
CID 139977332
3-butylphthalate
CID 22401953
bis(2-butylbenzoate);cadmium(2+)
CID 101299924
calcium;2-hydroxy-3-nonylbenzoic acid;3-nonyl-2-oxidobenzoate
CID 101311166
sodium 3-butyl-2-methylbenzoate
CID 67715535
3-heptyl-2-hydroxybenzoic acid
CID 67845198

Frequently Asked Questions

What is the IUPAC name of 2-(diethylazaniumyl)-3-hexadecylbenzoate?
The IUPAC name of 2-(diethylazaniumyl)-3-hexadecylbenzoate (CID 139977319) is 2-(diethylazaniumyl)-3-hexadecylbenzoate.
What is the SMILES notation for 2-(diethylazaniumyl)-3-hexadecylbenzoate?
The canonical SMILES for 2-(diethylazaniumyl)-3-hexadecylbenzoate is CCCCCCCCCCCCCCCCc1cccc(C(=O)[O-])c1[NH+](CC)CC.
What is the InChIKey of 2-(diethylazaniumyl)-3-hexadecylbenzoate?
The InChIKey is AVWJOJHEWVPIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H47NO2/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-22-20-23-25(27(29)30)26(24)28(5-2)6-3/h20,22-23H,4-19,21H2,1-3H3,(H,29,30).
What are the key properties of 2-(diethylazaniumyl)-3-hexadecylbenzoate?
2-(diethylazaniumyl)-3-hexadecylbenzoate has a molecular weight of 417.68 g/mol, XLogP of 5.63, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylazaniumyl)-3-hexadecylbenzoate is sourced from PubChem (CID 139977319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).