2,2,4-trimethyl-6-(1,1,2,2,2-pentadeuterioethoxy)-1H-quinoline;hydrochloride

C14H20ClNO — CID 167531367

IUPAC2,2,4-trimethyl-6-(1,1,2,2,2-pentadeuterioethoxy)-1H-quinoline;hydrochloride
SMILESCl.[2H]C([2H])([2H])C([2H])([2H])Oc1ccc2c(c1)C(C)=CC(C)(C)N2
InChIInChI=1S/C14H19NO.ClH/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13;/h6-9,15H,5H2,1-4H3;1H/i1D3,5D2;
InChIKeyXWPXIVUWKRKUJM-PAJIIYFZSA-N
MW258.80 g/mol
LogP4.11
Rot. Bonds3

About 2,2,4-trimethyl-6-(1,1,2,2,2-pentadeuterioethoxy)-1H-quinoline;hydrochloride

2,2,4-trimethyl-6-(1,1,2,2,2-pentadeuterioethoxy)-1H-quinoline;hydrochloride (PubChem CID 167531367) has the molecular formula C14H20ClNO and a molecular weight of 258.80 g/mol. Its IUPAC name is 2,2,4-trimethyl-6-(1,1,2,2,2-pentadeuterioethoxy)-1H-quinoline;hydrochloride.

Molecular Properties

Compound Name2,2,4-trimethyl-6-(1,1,2,2,2-pentadeuterioethoxy)-1H-quinoline;hydrochloride
PubChem CID167531367
Molecular FormulaC14H20ClNO
Molecular Weight258.80 g/mol
Exact Mass258.15
IUPAC Name2,2,4-trimethyl-6-(1,1,2,2,2-pentadeuterioethoxy)-1H-quinoline;hydrochloride
SMILESCl.[2H]C([2H])([2H])C([2H])([2H])Oc1ccc2c(c1)C(C)=CC(C)(C)N2
InChIInChI=1S/C14H19NO.ClH/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13;/h6-9,15H,5H2,1-4H3;1H/i1D3,5D2;
InChIKeyXWPXIVUWKRKUJM-PAJIIYFZSA-N
XLogP4.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.80
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-6-(1,1,2,2,2-pentadeuterioethoxy)-1H-quinoline;hydrochloride?
The IUPAC name of 2,2,4-trimethyl-6-(1,1,2,2,2-pentadeuterioethoxy)-1H-quinoline;hydrochloride (CID 167531367) is 2,2,4-trimethyl-6-(1,1,2,2,2-pentadeuterioethoxy)-1H-quinoline;hydrochloride.
What is the SMILES notation for 2,2,4-trimethyl-6-(1,1,2,2,2-pentadeuterioethoxy)-1H-quinoline;hydrochloride?
The canonical SMILES for 2,2,4-trimethyl-6-(1,1,2,2,2-pentadeuterioethoxy)-1H-quinoline;hydrochloride is Cl.[2H]C([2H])([2H])C([2H])([2H])Oc1ccc2c(c1)C(C)=CC(C)(C)N2.
What is the InChIKey of 2,2,4-trimethyl-6-(1,1,2,2,2-pentadeuterioethoxy)-1H-quinoline;hydrochloride?
The InChIKey is XWPXIVUWKRKUJM-PAJIIYFZSA-N. The full InChI is InChI=1S/C14H19NO.ClH/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13;/h6-9,15H,5H2,1-4H3;1H/i1D3,5D2;.
What are the key properties of 2,2,4-trimethyl-6-(1,1,2,2,2-pentadeuterioethoxy)-1H-quinoline;hydrochloride?
2,2,4-trimethyl-6-(1,1,2,2,2-pentadeuterioethoxy)-1H-quinoline;hydrochloride has a molecular weight of 258.80 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-6-(1,1,2,2,2-pentadeuterioethoxy)-1H-quinoline;hydrochloride is sourced from PubChem (CID 167531367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).