2-(azetidin-1-ium-3-yl)propan-2-yl octadecanoate

C24H48NO2+ — CID 167316266

IUPAC2-(azetidin-1-ium-3-yl)propan-2-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C1C[NH2+]C1
InChIInChI=1S/C24H47NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-24(2,3)22-20-25-21-22/h22,25H,4-21H2,1-3H3/p+1
InChIKeyIQPCNCNORWPNSW-UHFFFAOYSA-O
MW382.65 g/mol
LogP5.76
Rot. Bonds18

About 2-(azetidin-1-ium-3-yl)propan-2-yl octadecanoate

2-(azetidin-1-ium-3-yl)propan-2-yl octadecanoate (PubChem CID 167316266) has the molecular formula C24H48NO2+ and a molecular weight of 382.65 g/mol. Its IUPAC name is 2-(azetidin-1-ium-3-yl)propan-2-yl octadecanoate.

Molecular Properties

Compound Name2-(azetidin-1-ium-3-yl)propan-2-yl octadecanoate
PubChem CID167316266
Molecular FormulaC24H48NO2+
Molecular Weight382.65 g/mol
Exact Mass382.37
IUPAC Name2-(azetidin-1-ium-3-yl)propan-2-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C1C[NH2+]C1
InChIInChI=1S/C24H47NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-24(2,3)22-20-25-21-22/h22,25H,4-21H2,1-3H3/p+1
InChIKeyIQPCNCNORWPNSW-UHFFFAOYSA-O
XLogP5.76
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.65
LogP ≤ 55.76
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

2-piperidin-4-ylpropan-2-yl heptanoate
CID 155075502
tert-butyl octacosanoate
CID 174872722
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl dodecanoate;hydrate
CID 159574999
1,1-diaminoethyl octadecanoate
CID 18692830
tert-butyl 6-oxotetradecanoate
CID 134901927
tert-butyl heptanoate;dimethylphosphane
CID 175245603
tert-butyl octanoate;oxalic acid
CID 175523196
2-piperidin-1-ium-4-ylpropan-2-yl 8-bromooctanoate
CID 167315242
2-piperidin-1-ium-4-ylpropan-2-yl butanoate
CID 167316100

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-1-ium-3-yl)propan-2-yl octadecanoate?
The IUPAC name of 2-(azetidin-1-ium-3-yl)propan-2-yl octadecanoate (CID 167316266) is 2-(azetidin-1-ium-3-yl)propan-2-yl octadecanoate.
What is the SMILES notation for 2-(azetidin-1-ium-3-yl)propan-2-yl octadecanoate?
The canonical SMILES for 2-(azetidin-1-ium-3-yl)propan-2-yl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(C)(C)C1C[NH2+]C1.
What is the InChIKey of 2-(azetidin-1-ium-3-yl)propan-2-yl octadecanoate?
The InChIKey is IQPCNCNORWPNSW-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H47NO2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-24(2,3)22-20-25-21-22/h22,25H,4-21H2,1-3H3/p+1.
What are the key properties of 2-(azetidin-1-ium-3-yl)propan-2-yl octadecanoate?
2-(azetidin-1-ium-3-yl)propan-2-yl octadecanoate has a molecular weight of 382.65 g/mol, XLogP of 5.76, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-1-ium-3-yl)propan-2-yl octadecanoate is sourced from PubChem (CID 167316266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).