[(2R)-3-carboxy-2-(ethylamino)propyl]-trimethylazanium;chloride;hydrochloride

C9H22Cl2N2O2 — CID 14234339

IUPAC[(2R)-3-carboxy-2-(ethylamino)propyl]-trimethylazanium;chloride;hydrochloride
SMILESCCN[C@H](CC(=O)O)C[N+](C)(C)C.Cl.[Cl-]
InChIInChI=1S/C9H20N2O2.2ClH/c1-5-10-8(6-9(12)13)7-11(2,3)4;;/h8,10H,5-7H2,1-4H3;2*1H/t8-;;/m1../s1
InChIKeyIGJULPFMWLVOBK-YCBDHFTFSA-N
MW261.19 g/mol
LogP-2.43
Rot. Bonds6

About [(2R)-3-carboxy-2-(ethylamino)propyl]-trimethylazanium;chloride;hydrochloride

[(2R)-3-carboxy-2-(ethylamino)propyl]-trimethylazanium;chloride;hydrochloride (PubChem CID 14234339) has the molecular formula C9H22Cl2N2O2 and a molecular weight of 261.19 g/mol. Its IUPAC name is [(2R)-3-carboxy-2-(ethylamino)propyl]-trimethylazanium;chloride;hydrochloride.

Molecular Properties

Compound Name[(2R)-3-carboxy-2-(ethylamino)propyl]-trimethylazanium;chloride;hydrochloride
PubChem CID14234339
Molecular FormulaC9H22Cl2N2O2
Molecular Weight261.19 g/mol
Exact Mass260.11
IUPAC Name[(2R)-3-carboxy-2-(ethylamino)propyl]-trimethylazanium;chloride;hydrochloride
SMILESCCN[C@H](CC(=O)O)C[N+](C)(C)C.Cl.[Cl-]
InChIInChI=1S/C9H20N2O2.2ClH/c1-5-10-8(6-9(12)13)7-11(2,3)4;;/h8,10H,5-7H2,1-4H3;2*1H/t8-;;/m1../s1
InChIKeyIGJULPFMWLVOBK-YCBDHFTFSA-N
XLogP-2.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.19
LogP ≤ 5-2.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-carboxy-2-(ethylamino)propyl]-trimethylazanium;chloride;hydrochloride?
The IUPAC name of [(2R)-3-carboxy-2-(ethylamino)propyl]-trimethylazanium;chloride;hydrochloride (CID 14234339) is [(2R)-3-carboxy-2-(ethylamino)propyl]-trimethylazanium;chloride;hydrochloride.
What is the SMILES notation for [(2R)-3-carboxy-2-(ethylamino)propyl]-trimethylazanium;chloride;hydrochloride?
The canonical SMILES for [(2R)-3-carboxy-2-(ethylamino)propyl]-trimethylazanium;chloride;hydrochloride is CCN[C@H](CC(=O)O)C[N+](C)(C)C.Cl.[Cl-].
What is the InChIKey of [(2R)-3-carboxy-2-(ethylamino)propyl]-trimethylazanium;chloride;hydrochloride?
The InChIKey is IGJULPFMWLVOBK-YCBDHFTFSA-N. The full InChI is InChI=1S/C9H20N2O2.2ClH/c1-5-10-8(6-9(12)13)7-11(2,3)4;;/h8,10H,5-7H2,1-4H3;2*1H/t8-;;/m1../s1.
What are the key properties of [(2R)-3-carboxy-2-(ethylamino)propyl]-trimethylazanium;chloride;hydrochloride?
[(2R)-3-carboxy-2-(ethylamino)propyl]-trimethylazanium;chloride;hydrochloride has a molecular weight of 261.19 g/mol, XLogP of -2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-carboxy-2-(ethylamino)propyl]-trimethylazanium;chloride;hydrochloride is sourced from PubChem (CID 14234339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).