4-[iodomethyl(dimethyl)azaniumyl]butanoate

C7H14INO2 — CID 90655235

IUPAC4-[iodomethyl(dimethyl)azaniumyl]butanoate
SMILESC[N+](C)(CI)CCCC(=O)[O-]
InChIInChI=1S/C7H14INO2/c1-9(2,6-8)5-3-4-7(10)11/h3-6H2,1-2H3
InChIKeySHYZRFHBQHEVNR-UHFFFAOYSA-N
MW271.10 g/mol
LogP-0.01
Rot. Bonds5

About 4-[iodomethyl(dimethyl)azaniumyl]butanoate

4-[iodomethyl(dimethyl)azaniumyl]butanoate (PubChem CID 90655235) has the molecular formula C7H14INO2 and a molecular weight of 271.10 g/mol. Its IUPAC name is 4-[iodomethyl(dimethyl)azaniumyl]butanoate.

Molecular Properties

Compound Name4-[iodomethyl(dimethyl)azaniumyl]butanoate
PubChem CID90655235
Molecular FormulaC7H14INO2
Molecular Weight271.10 g/mol
Exact Mass271.01
IUPAC Name4-[iodomethyl(dimethyl)azaniumyl]butanoate
SMILESC[N+](C)(CI)CCCC(=O)[O-]
InChIInChI=1S/C7H14INO2/c1-9(2,6-8)5-3-4-7(10)11/h3-6H2,1-2H3
InChIKeySHYZRFHBQHEVNR-UHFFFAOYSA-N
XLogP-0.01
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.10
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Gamma-Butyrobetaine
CID 725
Butanoic acid, 4-(dimethylamino)-, methyl ester
CID 210997
4-(Dimethylamino)butyric acid
CID 239820
4-[Ethyl(dimethyl)ammonio]butanoate
CID 51347808
4-[(Chloromethyl)(dimethyl)ammonio]butanoate
CID 66575659
3-Carboxy-N,N,N-trimethyl-1-propanaminium chloride
CID 71314459
4-Methoxy-N,N,N-trimethyl-4-oxobutan-1-aminium iodide
CID 29406
4-[Diethyl(methyl)azaniumyl]butanoate
CID 90655208
4-[Butyl(dimethyl)azaniumyl]butanoate
CID 90655211
4-[Dimethyl(propyl)azaniumyl]butanoate
CID 90655225
4-[Bromomethyl(dimethyl)azaniumyl]butanoate
CID 90655233
Fluoro 4-(dimethylamino)butanoate
CID 154937964

Frequently Asked Questions

What is the IUPAC name of 4-[iodomethyl(dimethyl)azaniumyl]butanoate?
The IUPAC name of 4-[iodomethyl(dimethyl)azaniumyl]butanoate (CID 90655235) is 4-[iodomethyl(dimethyl)azaniumyl]butanoate.
What is the SMILES notation for 4-[iodomethyl(dimethyl)azaniumyl]butanoate?
The canonical SMILES for 4-[iodomethyl(dimethyl)azaniumyl]butanoate is C[N+](C)(CI)CCCC(=O)[O-].
What is the InChIKey of 4-[iodomethyl(dimethyl)azaniumyl]butanoate?
The InChIKey is SHYZRFHBQHEVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14INO2/c1-9(2,6-8)5-3-4-7(10)11/h3-6H2,1-2H3.
What are the key properties of 4-[iodomethyl(dimethyl)azaniumyl]butanoate?
4-[iodomethyl(dimethyl)azaniumyl]butanoate has a molecular weight of 271.10 g/mol, XLogP of -0.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[iodomethyl(dimethyl)azaniumyl]butanoate is sourced from PubChem (CID 90655235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).