4-[dodecyl(dimethyl)azaniumyl]butanoate

C18H37NO2 — CID 11536737

IUPAC4-[dodecyl(dimethyl)azaniumyl]butanoate
SMILESCCCCCCCCCCCC[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C18H37NO2/c1-4-5-6-7-8-9-10-11-12-13-16-19(2,3)17-14-15-18(20)21/h4-17H2,1-3H3
InChIKeyZFVNBVQBIZJUEY-UHFFFAOYSA-N
MW299.50 g/mol
LogP3.51
Rot. Bonds15

About 4-[dodecyl(dimethyl)azaniumyl]butanoate

4-[dodecyl(dimethyl)azaniumyl]butanoate (PubChem CID 11536737) has the molecular formula C18H37NO2 and a molecular weight of 299.50 g/mol. Its IUPAC name is 4-[dodecyl(dimethyl)azaniumyl]butanoate.

Molecular Properties

Compound Name4-[dodecyl(dimethyl)azaniumyl]butanoate
PubChem CID11536737
Molecular FormulaC18H37NO2
Molecular Weight299.50 g/mol
Exact Mass299.28
IUPAC Name4-[dodecyl(dimethyl)azaniumyl]butanoate
SMILESCCCCCCCCCCCC[N+](C)(C)CCCC(=O)[O-]
InChIInChI=1S/C18H37NO2/c1-4-5-6-7-8-9-10-11-12-13-16-19(2,3)17-14-15-18(20)21/h4-17H2,1-3H3
InChIKeyZFVNBVQBIZJUEY-UHFFFAOYSA-N
XLogP3.51
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.50
LogP ≤ 53.51
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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Frequently Asked Questions

What is the IUPAC name of 4-[dodecyl(dimethyl)azaniumyl]butanoate?
The IUPAC name of 4-[dodecyl(dimethyl)azaniumyl]butanoate (CID 11536737) is 4-[dodecyl(dimethyl)azaniumyl]butanoate.
What is the SMILES notation for 4-[dodecyl(dimethyl)azaniumyl]butanoate?
The canonical SMILES for 4-[dodecyl(dimethyl)azaniumyl]butanoate is CCCCCCCCCCCC[N+](C)(C)CCCC(=O)[O-].
What is the InChIKey of 4-[dodecyl(dimethyl)azaniumyl]butanoate?
The InChIKey is ZFVNBVQBIZJUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37NO2/c1-4-5-6-7-8-9-10-11-12-13-16-19(2,3)17-14-15-18(20)21/h4-17H2,1-3H3.
What are the key properties of 4-[dodecyl(dimethyl)azaniumyl]butanoate?
4-[dodecyl(dimethyl)azaniumyl]butanoate has a molecular weight of 299.50 g/mol, XLogP of 3.51, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dodecyl(dimethyl)azaniumyl]butanoate is sourced from PubChem (CID 11536737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).