dodecyl-(4-hydroxybut-3-enyl)-dimethylazanium

C18H38NO+ — CID 174437739

IUPACdodecyl-(4-hydroxybut-3-enyl)-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCC=CO
InChIInChI=1S/C18H37NO/c1-4-5-6-7-8-9-10-11-12-13-16-19(2,3)17-14-15-18-20/h15,18H,4-14,16-17H2,1-3H3/p+1
InChIKeyPJXBPJNSDAFFIQ-UHFFFAOYSA-O
MW284.51 g/mol
LogP5.45
Rot. Bonds14

About dodecyl-(4-hydroxybut-3-enyl)-dimethylazanium

dodecyl-(4-hydroxybut-3-enyl)-dimethylazanium (PubChem CID 174437739) has the molecular formula C18H38NO+ and a molecular weight of 284.51 g/mol. Its IUPAC name is dodecyl-(4-hydroxybut-3-enyl)-dimethylazanium.

Molecular Properties

Compound Namedodecyl-(4-hydroxybut-3-enyl)-dimethylazanium
PubChem CID174437739
Molecular FormulaC18H38NO+
Molecular Weight284.51 g/mol
Exact Mass284.29
IUPAC Namedodecyl-(4-hydroxybut-3-enyl)-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCC=CO
InChIInChI=1S/C18H37NO/c1-4-5-6-7-8-9-10-11-12-13-16-19(2,3)17-14-15-18-20/h15,18H,4-14,16-17H2,1-3H3/p+1
InChIKeyPJXBPJNSDAFFIQ-UHFFFAOYSA-O
XLogP5.45
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.51
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dodecyl-(4-hydroxybut-3-enyl)-dimethylazanium?
The IUPAC name of dodecyl-(4-hydroxybut-3-enyl)-dimethylazanium (CID 174437739) is dodecyl-(4-hydroxybut-3-enyl)-dimethylazanium.
What is the SMILES notation for dodecyl-(4-hydroxybut-3-enyl)-dimethylazanium?
The canonical SMILES for dodecyl-(4-hydroxybut-3-enyl)-dimethylazanium is CCCCCCCCCCCC[N+](C)(C)CCC=CO.
What is the InChIKey of dodecyl-(4-hydroxybut-3-enyl)-dimethylazanium?
The InChIKey is PJXBPJNSDAFFIQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H37NO/c1-4-5-6-7-8-9-10-11-12-13-16-19(2,3)17-14-15-18-20/h15,18H,4-14,16-17H2,1-3H3/p+1.
What are the key properties of dodecyl-(4-hydroxybut-3-enyl)-dimethylazanium?
dodecyl-(4-hydroxybut-3-enyl)-dimethylazanium has a molecular weight of 284.51 g/mol, XLogP of 5.45, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-(4-hydroxybut-3-enyl)-dimethylazanium is sourced from PubChem (CID 174437739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).