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

C15H26IN — CID 15315502

IUPAC(2R,6S)-2,3,4,5,6-pentadeuterio-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3H-pyridin-1-ium iodide
SMILES[2H]C1=C([2H])[C@]([2H])(CC(=C)C)[N+](C)(C)[C@@]([2H])(CC(=C)C)C1[2H].[I-]
InChIInChI=1S/C15H26N.HI/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;1H/q+1;/p-1/t14-,15-;/m1./s1/i7D,8D,9D,14D,15D;/t9?,14-,15-;
InChIKeyDLABOMSVRDWFSW-OWTANWRPSA-M
MW352.31 g/mol
LogP0.70
Rot. Bonds4

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

(2R,6S)-2,3,4,5,6-pentadeuterio-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3H-pyridin-1-ium iodide (PubChem CID 15315502) has the molecular formula C15H26IN and a molecular weight of 352.31 g/mol. Its IUPAC name is (2R,6S)-2,3,4,5,6-pentadeuterio-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3H-pyridin-1-ium iodide.

Molecular Properties

Compound Name(2R,6S)-2,3,4,5,6-pentadeuterio-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3H-pyridin-1-ium iodide
PubChem CID15315502
Molecular FormulaC15H26IN
Molecular Weight352.31 g/mol
Exact Mass352.14
IUPAC Name(2R,6S)-2,3,4,5,6-pentadeuterio-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3H-pyridin-1-ium iodide
SMILES[2H]C1=C([2H])[C@]([2H])(CC(=C)C)[N+](C)(C)[C@@]([2H])(CC(=C)C)C1[2H].[I-]
InChIInChI=1S/C15H26N.HI/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;1H/q+1;/p-1/t14-,15-;/m1./s1/i7D,8D,9D,14D,15D;/t9?,14-,15-;
InChIKeyDLABOMSVRDWFSW-OWTANWRPSA-M
XLogP0.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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 (2R,6S)-2,3,4,5,6-pentadeuterio-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3H-pyridin-1-ium iodide?
The IUPAC name of (2R,6S)-2,3,4,5,6-pentadeuterio-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3H-pyridin-1-ium iodide (CID 15315502) is (2R,6S)-2,3,4,5,6-pentadeuterio-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3H-pyridin-1-ium iodide.
What is the SMILES notation for (2R,6S)-2,3,4,5,6-pentadeuterio-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3H-pyridin-1-ium iodide?
The canonical SMILES for (2R,6S)-2,3,4,5,6-pentadeuterio-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3H-pyridin-1-ium iodide is [2H]C1=C([2H])[C@]([2H])(CC(=C)C)[N+](C)(C)[C@@]([2H])(CC(=C)C)C1[2H].[I-].
What is the InChIKey of (2R,6S)-2,3,4,5,6-pentadeuterio-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3H-pyridin-1-ium iodide?
The InChIKey is DLABOMSVRDWFSW-OWTANWRPSA-M. The full InChI is InChI=1S/C15H26N.HI/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;1H/q+1;/p-1/t14-,15-;/m1./s1/i7D,8D,9D,14D,15D;/t9?,14-,15-;.
What are the key properties of (2R,6S)-2,3,4,5,6-pentadeuterio-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3H-pyridin-1-ium iodide?
(2R,6S)-2,3,4,5,6-pentadeuterio-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3H-pyridin-1-ium iodide has a molecular weight of 352.31 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-2,3,4,5,6-pentadeuterio-1,1-dimethyl-2,6-bis(2-methylprop-2-enyl)-3H-pyridin-1-ium iodide is sourced from PubChem (CID 15315502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).