2,3,4,5,6-pentadeuterio-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3H-pyridin-1-ium

C15H26N+ — CID 17386630

IUPAC2,3,4,5,6-pentadeuterio-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3H-pyridin-1-ium
SMILES[2H]C1=C([2H])C([2H])(CC(=C)C)[N+](C)(C)C([2H])(CC(=C)C)C1[2H]
InChIInChI=1S/C15H26N/c1-12(2)10-14-8-7-9-15(11-13(3)4)16(14,5)6/h7-8,14-15H,1,3,9-11H2,2,4-6H3/q+1/i7D,8D,9D,14D,15D
InChIKeyHEUZJFVZDYSCHY-CFPNEJFESA-N
MW225.41 g/mol
LogP3.69
Rot. Bonds4

About 2,3,4,5,6-pentadeuterio-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3H-pyridin-1-ium

2,3,4,5,6-pentadeuterio-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3H-pyridin-1-ium (PubChem CID 17386630) has the molecular formula C15H26N+ and a molecular weight of 225.41 g/mol. Its IUPAC name is 2,3,4,5,6-pentadeuterio-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3H-pyridin-1-ium.

Molecular Properties

Compound Name2,3,4,5,6-pentadeuterio-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3H-pyridin-1-ium
PubChem CID17386630
Molecular FormulaC15H26N+
Molecular Weight225.41 g/mol
Exact Mass225.24
IUPAC Name2,3,4,5,6-pentadeuterio-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3H-pyridin-1-ium
SMILES[2H]C1=C([2H])C([2H])(CC(=C)C)[N+](C)(C)C([2H])(CC(=C)C)C1[2H]
InChIInChI=1S/C15H26N/c1-12(2)10-14-8-7-9-15(11-13(3)4)16(14,5)6/h7-8,14-15H,1,3,9-11H2,2,4-6H3/q+1/i7D,8D,9D,14D,15D
InChIKeyHEUZJFVZDYSCHY-CFPNEJFESA-N
XLogP3.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.41
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentadeuterio-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3H-pyridin-1-ium?
The IUPAC name of 2,3,4,5,6-pentadeuterio-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3H-pyridin-1-ium (CID 17386630) is 2,3,4,5,6-pentadeuterio-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3H-pyridin-1-ium.
What is the SMILES notation for 2,3,4,5,6-pentadeuterio-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3H-pyridin-1-ium?
The canonical SMILES for 2,3,4,5,6-pentadeuterio-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3H-pyridin-1-ium is [2H]C1=C([2H])C([2H])(CC(=C)C)[N+](C)(C)C([2H])(CC(=C)C)C1[2H].
What is the InChIKey of 2,3,4,5,6-pentadeuterio-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3H-pyridin-1-ium?
The InChIKey is HEUZJFVZDYSCHY-CFPNEJFESA-N. The full InChI is InChI=1S/C15H26N/c1-12(2)10-14-8-7-9-15(11-13(3)4)16(14,5)6/h7-8,14-15H,1,3,9-11H2,2,4-6H3/q+1/i7D,8D,9D,14D,15D.
What are the key properties of 2,3,4,5,6-pentadeuterio-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3H-pyridin-1-ium?
2,3,4,5,6-pentadeuterio-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3H-pyridin-1-ium has a molecular weight of 225.41 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentadeuterio-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3H-pyridin-1-ium is sourced from PubChem (CID 17386630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).