3,6-dideuterio-4-methyl-5-(trideuteriomethyl)-2-[1,4,6-trideuterio-5-(trideuteriomethyl)hexa-1,3,5-trien-2-yl]-3,4-dihydropyridine

C14H19N — CID 159341924

IUPAC3,6-dideuterio-4-methyl-5-(trideuteriomethyl)-2-[1,4,6-trideuterio-5-(trideuteriomethyl)hexa-1,3,5-trien-2-yl]-3,4-dihydropyridine
SMILES[2H]/C=C(\C=C([2H])/C(=C/[2H])C([2H])([2H])[2H])C1=NC([2H])=C(C([2H])([2H])[2H])C(C)C1[2H]
InChIInChI=1S/C14H19N/c1-10(2)6-7-11(3)14-8-12(4)13(5)9-15-14/h6-7,9,12H,1,3,8H2,2,4-5H3/i1D,2D3,3D,5D3,6D,8D,9D/b7-6?,10-1+,11-3+
InChIKeyDYNYWAGRQWLFCD-OASNPONJSA-N
MW212.38 g/mol
LogP4.06
Rot. Bonds5

About 3,6-dideuterio-4-methyl-5-(trideuteriomethyl)-2-[1,4,6-trideuterio-5-(trideuteriomethyl)hexa-1,3,5-trien-2-yl]-3,4-dihydropyridine

3,6-dideuterio-4-methyl-5-(trideuteriomethyl)-2-[1,4,6-trideuterio-5-(trideuteriomethyl)hexa-1,3,5-trien-2-yl]-3,4-dihydropyridine (PubChem CID 159341924) has the molecular formula C14H19N and a molecular weight of 212.38 g/mol. Its IUPAC name is 3,6-dideuterio-4-methyl-5-(trideuteriomethyl)-2-[1,4,6-trideuterio-5-(trideuteriomethyl)hexa-1,3,5-trien-2-yl]-3,4-dihydropyridine.

Molecular Properties

Compound Name3,6-dideuterio-4-methyl-5-(trideuteriomethyl)-2-[1,4,6-trideuterio-5-(trideuteriomethyl)hexa-1,3,5-trien-2-yl]-3,4-dihydropyridine
PubChem CID159341924
Molecular FormulaC14H19N
Molecular Weight212.38 g/mol
Exact Mass212.22
IUPAC Name3,6-dideuterio-4-methyl-5-(trideuteriomethyl)-2-[1,4,6-trideuterio-5-(trideuteriomethyl)hexa-1,3,5-trien-2-yl]-3,4-dihydropyridine
SMILES[2H]/C=C(\C=C([2H])/C(=C/[2H])C([2H])([2H])[2H])C1=NC([2H])=C(C([2H])([2H])[2H])C(C)C1[2H]
InChIInChI=1S/C14H19N/c1-10(2)6-7-11(3)14-8-12(4)13(5)9-15-14/h6-7,9,12H,1,3,8H2,2,4-5H3/i1D,2D3,3D,5D3,6D,8D,9D/b7-6?,10-1+,11-3+
InChIKeyDYNYWAGRQWLFCD-OASNPONJSA-N
XLogP4.06
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dideuterio-4-methyl-5-(trideuteriomethyl)-2-[1,4,6-trideuterio-5-(trideuteriomethyl)hexa-1,3,5-trien-2-yl]-3,4-dihydropyridine?
The IUPAC name of 3,6-dideuterio-4-methyl-5-(trideuteriomethyl)-2-[1,4,6-trideuterio-5-(trideuteriomethyl)hexa-1,3,5-trien-2-yl]-3,4-dihydropyridine (CID 159341924) is 3,6-dideuterio-4-methyl-5-(trideuteriomethyl)-2-[1,4,6-trideuterio-5-(trideuteriomethyl)hexa-1,3,5-trien-2-yl]-3,4-dihydropyridine.
What is the SMILES notation for 3,6-dideuterio-4-methyl-5-(trideuteriomethyl)-2-[1,4,6-trideuterio-5-(trideuteriomethyl)hexa-1,3,5-trien-2-yl]-3,4-dihydropyridine?
The canonical SMILES for 3,6-dideuterio-4-methyl-5-(trideuteriomethyl)-2-[1,4,6-trideuterio-5-(trideuteriomethyl)hexa-1,3,5-trien-2-yl]-3,4-dihydropyridine is [2H]/C=C(\C=C([2H])/C(=C/[2H])C([2H])([2H])[2H])C1=NC([2H])=C(C([2H])([2H])[2H])C(C)C1[2H].
What is the InChIKey of 3,6-dideuterio-4-methyl-5-(trideuteriomethyl)-2-[1,4,6-trideuterio-5-(trideuteriomethyl)hexa-1,3,5-trien-2-yl]-3,4-dihydropyridine?
The InChIKey is DYNYWAGRQWLFCD-OASNPONJSA-N. The full InChI is InChI=1S/C14H19N/c1-10(2)6-7-11(3)14-8-12(4)13(5)9-15-14/h6-7,9,12H,1,3,8H2,2,4-5H3/i1D,2D3,3D,5D3,6D,8D,9D/b7-6?,10-1+,11-3+.
What are the key properties of 3,6-dideuterio-4-methyl-5-(trideuteriomethyl)-2-[1,4,6-trideuterio-5-(trideuteriomethyl)hexa-1,3,5-trien-2-yl]-3,4-dihydropyridine?
3,6-dideuterio-4-methyl-5-(trideuteriomethyl)-2-[1,4,6-trideuterio-5-(trideuteriomethyl)hexa-1,3,5-trien-2-yl]-3,4-dihydropyridine has a molecular weight of 212.38 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dideuterio-4-methyl-5-(trideuteriomethyl)-2-[1,4,6-trideuterio-5-(trideuteriomethyl)hexa-1,3,5-trien-2-yl]-3,4-dihydropyridine is sourced from PubChem (CID 159341924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).