carboxymethyl-[3-[[3-(dimethylamino)-2,2,3,3-tetrafluoropropanoyl]amino]propyl]-dimethylazanium

C12H22F4N3O3+ — CID 130262543

IUPACcarboxymethyl-[3-[[3-(dimethylamino)-2,2,3,3-tetrafluoropropanoyl]amino]propyl]-dimethylazanium
SMILESCN(C)C(F)(F)C(F)(F)C(=O)NCCC[N+](C)(C)CC(=O)O
InChIInChI=1S/C12H21F4N3O3/c1-18(2)12(15,16)11(13,14)10(22)17-6-5-7-19(3,4)8-9(20)21/h5-8H2,1-4H3,(H-,17,20,21,22)/p+1
InChIKeyDWFSXKKJMBJNTQ-UHFFFAOYSA-O
MW332.32 g/mol
LogP0.44
Rot. Bonds9

About carboxymethyl-[3-[[3-(dimethylamino)-2,2,3,3-tetrafluoropropanoyl]amino]propyl]-dimethylazanium

carboxymethyl-[3-[[3-(dimethylamino)-2,2,3,3-tetrafluoropropanoyl]amino]propyl]-dimethylazanium (PubChem CID 130262543) has the molecular formula C12H22F4N3O3+ and a molecular weight of 332.32 g/mol. Its IUPAC name is carboxymethyl-[3-[[3-(dimethylamino)-2,2,3,3-tetrafluoropropanoyl]amino]propyl]-dimethylazanium.

Molecular Properties

Compound Namecarboxymethyl-[3-[[3-(dimethylamino)-2,2,3,3-tetrafluoropropanoyl]amino]propyl]-dimethylazanium
PubChem CID130262543
Molecular FormulaC12H22F4N3O3+
Molecular Weight332.32 g/mol
Exact Mass332.16
IUPAC Namecarboxymethyl-[3-[[3-(dimethylamino)-2,2,3,3-tetrafluoropropanoyl]amino]propyl]-dimethylazanium
SMILESCN(C)C(F)(F)C(F)(F)C(=O)NCCC[N+](C)(C)CC(=O)O
InChIInChI=1S/C12H21F4N3O3/c1-18(2)12(15,16)11(13,14)10(22)17-6-5-7-19(3,4)8-9(20)21/h5-8H2,1-4H3,(H-,17,20,21,22)/p+1
InChIKeyDWFSXKKJMBJNTQ-UHFFFAOYSA-O
XLogP0.44
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carboxymethyl-[3-[[3-(dimethylamino)-2,2,3,3-tetrafluoropropanoyl]amino]propyl]-dimethylazanium?
The IUPAC name of carboxymethyl-[3-[[3-(dimethylamino)-2,2,3,3-tetrafluoropropanoyl]amino]propyl]-dimethylazanium (CID 130262543) is carboxymethyl-[3-[[3-(dimethylamino)-2,2,3,3-tetrafluoropropanoyl]amino]propyl]-dimethylazanium.
What is the SMILES notation for carboxymethyl-[3-[[3-(dimethylamino)-2,2,3,3-tetrafluoropropanoyl]amino]propyl]-dimethylazanium?
The canonical SMILES for carboxymethyl-[3-[[3-(dimethylamino)-2,2,3,3-tetrafluoropropanoyl]amino]propyl]-dimethylazanium is CN(C)C(F)(F)C(F)(F)C(=O)NCCC[N+](C)(C)CC(=O)O.
What is the InChIKey of carboxymethyl-[3-[[3-(dimethylamino)-2,2,3,3-tetrafluoropropanoyl]amino]propyl]-dimethylazanium?
The InChIKey is DWFSXKKJMBJNTQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H21F4N3O3/c1-18(2)12(15,16)11(13,14)10(22)17-6-5-7-19(3,4)8-9(20)21/h5-8H2,1-4H3,(H-,17,20,21,22)/p+1.
What are the key properties of carboxymethyl-[3-[[3-(dimethylamino)-2,2,3,3-tetrafluoropropanoyl]amino]propyl]-dimethylazanium?
carboxymethyl-[3-[[3-(dimethylamino)-2,2,3,3-tetrafluoropropanoyl]amino]propyl]-dimethylazanium has a molecular weight of 332.32 g/mol, XLogP of 0.44, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-[3-[[3-(dimethylamino)-2,2,3,3-tetrafluoropropanoyl]amino]propyl]-dimethylazanium is sourced from PubChem (CID 130262543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).