3-(carbonofluoridoylamino)propyl-(carboxymethyl)-dimethylazanium

C8H16FN2O3+ — CID 130261864

IUPAC3-(carbonofluoridoylamino)propyl-(carboxymethyl)-dimethylazanium
SMILESC[N+](C)(CCCNC(=O)F)CC(=O)O
InChIInChI=1S/C8H15FN2O3/c1-11(2,6-7(12)13)5-3-4-10-8(9)14/h3-6H2,1-2H3,(H-,10,12,13,14)/p+1
InChIKeyADXFZVHEYZPGTJ-UHFFFAOYSA-O
MW207.22 g/mol
LogP0.22
Rot. Bonds6

About 3-(carbonofluoridoylamino)propyl-(carboxymethyl)-dimethylazanium

3-(carbonofluoridoylamino)propyl-(carboxymethyl)-dimethylazanium (PubChem CID 130261864) has the molecular formula C8H16FN2O3+ and a molecular weight of 207.22 g/mol. Its IUPAC name is 3-(carbonofluoridoylamino)propyl-(carboxymethyl)-dimethylazanium.

Molecular Properties

Compound Name3-(carbonofluoridoylamino)propyl-(carboxymethyl)-dimethylazanium
PubChem CID130261864
Molecular FormulaC8H16FN2O3+
Molecular Weight207.22 g/mol
Exact Mass207.11
IUPAC Name3-(carbonofluoridoylamino)propyl-(carboxymethyl)-dimethylazanium
SMILESC[N+](C)(CCCNC(=O)F)CC(=O)O
InChIInChI=1S/C8H15FN2O3/c1-11(2,6-7(12)13)5-3-4-10-8(9)14/h3-6H2,1-2H3,(H-,10,12,13,14)/p+1
InChIKeyADXFZVHEYZPGTJ-UHFFFAOYSA-O
XLogP0.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.22
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(carbonofluoridoylamino)propyl-(carboxymethyl)-dimethylazanium?
The IUPAC name of 3-(carbonofluoridoylamino)propyl-(carboxymethyl)-dimethylazanium (CID 130261864) is 3-(carbonofluoridoylamino)propyl-(carboxymethyl)-dimethylazanium.
What is the SMILES notation for 3-(carbonofluoridoylamino)propyl-(carboxymethyl)-dimethylazanium?
The canonical SMILES for 3-(carbonofluoridoylamino)propyl-(carboxymethyl)-dimethylazanium is C[N+](C)(CCCNC(=O)F)CC(=O)O.
What is the InChIKey of 3-(carbonofluoridoylamino)propyl-(carboxymethyl)-dimethylazanium?
The InChIKey is ADXFZVHEYZPGTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H15FN2O3/c1-11(2,6-7(12)13)5-3-4-10-8(9)14/h3-6H2,1-2H3,(H-,10,12,13,14)/p+1.
What are the key properties of 3-(carbonofluoridoylamino)propyl-(carboxymethyl)-dimethylazanium?
3-(carbonofluoridoylamino)propyl-(carboxymethyl)-dimethylazanium has a molecular weight of 207.22 g/mol, XLogP of 0.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carbonofluoridoylamino)propyl-(carboxymethyl)-dimethylazanium is sourced from PubChem (CID 130261864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).