(4-methoxy-4-oxobutyl)-dimethyl-octylazanium iodide

C15H32INO2 — CID 18528754

IUPAC(4-methoxy-4-oxobutyl)-dimethyl-octylazanium iodide
SMILESCCCCCCCC[N+](C)(C)CCCC(=O)OC.[I-]
InChIInChI=1S/C15H32NO2.HI/c1-5-6-7-8-9-10-13-16(2,3)14-11-12-15(17)18-4;/h5-14H2,1-4H3;1H/q+1;/p-1
InChIKeyXKTFHHNKPITGGN-UHFFFAOYSA-M
MW385.33 g/mol
LogP0.38
Rot. Bonds11

About (4-methoxy-4-oxobutyl)-dimethyl-octylazanium iodide

(4-methoxy-4-oxobutyl)-dimethyl-octylazanium iodide (PubChem CID 18528754) has the molecular formula C15H32INO2 and a molecular weight of 385.33 g/mol. Its IUPAC name is (4-methoxy-4-oxobutyl)-dimethyl-octylazanium iodide.

Molecular Properties

Compound Name(4-methoxy-4-oxobutyl)-dimethyl-octylazanium iodide
PubChem CID18528754
Molecular FormulaC15H32INO2
Molecular Weight385.33 g/mol
Exact Mass385.15
IUPAC Name(4-methoxy-4-oxobutyl)-dimethyl-octylazanium iodide
SMILESCCCCCCCC[N+](C)(C)CCCC(=O)OC.[I-]
InChIInChI=1S/C15H32NO2.HI/c1-5-6-7-8-9-10-13-16(2,3)14-11-12-15(17)18-4;/h5-14H2,1-4H3;1H/q+1;/p-1
InChIKeyXKTFHHNKPITGGN-UHFFFAOYSA-M
XLogP0.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.33
LogP ≤ 50.38
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 (4-methoxy-4-oxobutyl)-dimethyl-octylazanium iodide?
The IUPAC name of (4-methoxy-4-oxobutyl)-dimethyl-octylazanium iodide (CID 18528754) is (4-methoxy-4-oxobutyl)-dimethyl-octylazanium iodide.
What is the SMILES notation for (4-methoxy-4-oxobutyl)-dimethyl-octylazanium iodide?
The canonical SMILES for (4-methoxy-4-oxobutyl)-dimethyl-octylazanium iodide is CCCCCCCC[N+](C)(C)CCCC(=O)OC.[I-].
What is the InChIKey of (4-methoxy-4-oxobutyl)-dimethyl-octylazanium iodide?
The InChIKey is XKTFHHNKPITGGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H32NO2.HI/c1-5-6-7-8-9-10-13-16(2,3)14-11-12-15(17)18-4;/h5-14H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (4-methoxy-4-oxobutyl)-dimethyl-octylazanium iodide?
(4-methoxy-4-oxobutyl)-dimethyl-octylazanium iodide has a molecular weight of 385.33 g/mol, XLogP of 0.38, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxy-4-oxobutyl)-dimethyl-octylazanium iodide is sourced from PubChem (CID 18528754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).