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

C14H22INO2 — CID 18528751

IUPACbenzyl-(4-methoxy-4-oxobutyl)-dimethylazanium iodide
SMILESCOC(=O)CCC[N+](C)(C)Cc1ccccc1.[I-]
InChIInChI=1S/C14H22NO2.HI/c1-15(2,11-7-10-14(16)17-3)12-13-8-5-4-6-9-13;/h4-6,8-9H,7,10-12H2,1-3H3;1H/q+1;/p-1
InChIKeyYWRDDDSADQSCAV-UHFFFAOYSA-M
MW363.24 g/mol
LogP-0.78
Rot. Bonds6

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

benzyl-(4-methoxy-4-oxobutyl)-dimethylazanium iodide (PubChem CID 18528751) has the molecular formula C14H22INO2 and a molecular weight of 363.24 g/mol. Its IUPAC name is benzyl-(4-methoxy-4-oxobutyl)-dimethylazanium iodide.

Molecular Properties

Compound Namebenzyl-(4-methoxy-4-oxobutyl)-dimethylazanium iodide
PubChem CID18528751
Molecular FormulaC14H22INO2
Molecular Weight363.24 g/mol
Exact Mass363.07
IUPAC Namebenzyl-(4-methoxy-4-oxobutyl)-dimethylazanium iodide
SMILESCOC(=O)CCC[N+](C)(C)Cc1ccccc1.[I-]
InChIInChI=1S/C14H22NO2.HI/c1-15(2,11-7-10-14(16)17-3)12-13-8-5-4-6-9-13;/h4-6,8-9H,7,10-12H2,1-3H3;1H/q+1;/p-1
InChIKeyYWRDDDSADQSCAV-UHFFFAOYSA-M
XLogP-0.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.24
LogP ≤ 5-0.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 benzyl-(4-methoxy-4-oxobutyl)-dimethylazanium iodide?
The IUPAC name of benzyl-(4-methoxy-4-oxobutyl)-dimethylazanium iodide (CID 18528751) is benzyl-(4-methoxy-4-oxobutyl)-dimethylazanium iodide.
What is the SMILES notation for benzyl-(4-methoxy-4-oxobutyl)-dimethylazanium iodide?
The canonical SMILES for benzyl-(4-methoxy-4-oxobutyl)-dimethylazanium iodide is COC(=O)CCC[N+](C)(C)Cc1ccccc1.[I-].
What is the InChIKey of benzyl-(4-methoxy-4-oxobutyl)-dimethylazanium iodide?
The InChIKey is YWRDDDSADQSCAV-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H22NO2.HI/c1-15(2,11-7-10-14(16)17-3)12-13-8-5-4-6-9-13;/h4-6,8-9H,7,10-12H2,1-3H3;1H/q+1;/p-1.
What are the key properties of benzyl-(4-methoxy-4-oxobutyl)-dimethylazanium iodide?
benzyl-(4-methoxy-4-oxobutyl)-dimethylazanium iodide has a molecular weight of 363.24 g/mol, XLogP of -0.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-(4-methoxy-4-oxobutyl)-dimethylazanium iodide is sourced from PubChem (CID 18528751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).