dodecyl-(4-methoxy-4-oxobutyl)-dimethylazanium iodide

C19H40INO2 — CID 18528759

IUPACdodecyl-(4-methoxy-4-oxobutyl)-dimethylazanium iodide
SMILESCCCCCCCCCCCC[N+](C)(C)CCCC(=O)OC.[I-]
InChIInChI=1S/C19H40NO2.HI/c1-5-6-7-8-9-10-11-12-13-14-17-20(2,3)18-15-16-19(21)22-4;/h5-18H2,1-4H3;1H/q+1;/p-1
InChIKeyLYGBTIGITYLSAP-UHFFFAOYSA-M
MW441.44 g/mol
LogP1.94
Rot. Bonds15

About dodecyl-(4-methoxy-4-oxobutyl)-dimethylazanium iodide

dodecyl-(4-methoxy-4-oxobutyl)-dimethylazanium iodide (PubChem CID 18528759) has the molecular formula C19H40INO2 and a molecular weight of 441.44 g/mol. Its IUPAC name is dodecyl-(4-methoxy-4-oxobutyl)-dimethylazanium iodide.

Molecular Properties

Compound Namedodecyl-(4-methoxy-4-oxobutyl)-dimethylazanium iodide
PubChem CID18528759
Molecular FormulaC19H40INO2
Molecular Weight441.44 g/mol
Exact Mass441.21
IUPAC Namedodecyl-(4-methoxy-4-oxobutyl)-dimethylazanium iodide
SMILESCCCCCCCCCCCC[N+](C)(C)CCCC(=O)OC.[I-]
InChIInChI=1S/C19H40NO2.HI/c1-5-6-7-8-9-10-11-12-13-14-17-20(2,3)18-15-16-19(21)22-4;/h5-18H2,1-4H3;1H/q+1;/p-1
InChIKeyLYGBTIGITYLSAP-UHFFFAOYSA-M
XLogP1.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-methoxy-4-oxobutyl)-dimethylazanium iodide?
The IUPAC name of dodecyl-(4-methoxy-4-oxobutyl)-dimethylazanium iodide (CID 18528759) is dodecyl-(4-methoxy-4-oxobutyl)-dimethylazanium iodide.
What is the SMILES notation for dodecyl-(4-methoxy-4-oxobutyl)-dimethylazanium iodide?
The canonical SMILES for dodecyl-(4-methoxy-4-oxobutyl)-dimethylazanium iodide is CCCCCCCCCCCC[N+](C)(C)CCCC(=O)OC.[I-].
What is the InChIKey of dodecyl-(4-methoxy-4-oxobutyl)-dimethylazanium iodide?
The InChIKey is LYGBTIGITYLSAP-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H40NO2.HI/c1-5-6-7-8-9-10-11-12-13-14-17-20(2,3)18-15-16-19(21)22-4;/h5-18H2,1-4H3;1H/q+1;/p-1.
What are the key properties of dodecyl-(4-methoxy-4-oxobutyl)-dimethylazanium iodide?
dodecyl-(4-methoxy-4-oxobutyl)-dimethylazanium iodide has a molecular weight of 441.44 g/mol, XLogP of 1.94, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-(4-methoxy-4-oxobutyl)-dimethylazanium iodide is sourced from PubChem (CID 18528759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).