(2S,6R)-1,1-dimethyl-2,6-bis(prop-2-enyl)piperidin-1-ium iodide

C13H24IN — CID 12967361

IUPAC(2S,6R)-1,1-dimethyl-2,6-bis(prop-2-enyl)piperidin-1-ium iodide
SMILESC=CC[C@@H]1CCC[C@H](CC=C)[N+]1(C)C.[I-]
InChIInChI=1S/C13H24N.HI/c1-5-8-12-10-7-11-13(9-6-2)14(12,3)4;/h5-6,12-13H,1-2,7-11H2,3-4H3;1H/q+1;/p-1/t12-,13+;
InChIKeyDTRZPMZZELJTCN-OEEJBDNKSA-M
MW321.25 g/mol
LogP0.14
Rot. Bonds4

About (2S,6R)-1,1-dimethyl-2,6-bis(prop-2-enyl)piperidin-1-ium iodide

(2S,6R)-1,1-dimethyl-2,6-bis(prop-2-enyl)piperidin-1-ium iodide (PubChem CID 12967361) has the molecular formula C13H24IN and a molecular weight of 321.25 g/mol. Its IUPAC name is (2S,6R)-1,1-dimethyl-2,6-bis(prop-2-enyl)piperidin-1-ium iodide.

Molecular Properties

Compound Name(2S,6R)-1,1-dimethyl-2,6-bis(prop-2-enyl)piperidin-1-ium iodide
PubChem CID12967361
Molecular FormulaC13H24IN
Molecular Weight321.25 g/mol
Exact Mass321.10
IUPAC Name(2S,6R)-1,1-dimethyl-2,6-bis(prop-2-enyl)piperidin-1-ium iodide
SMILESC=CC[C@@H]1CCC[C@H](CC=C)[N+]1(C)C.[I-]
InChIInChI=1S/C13H24N.HI/c1-5-8-12-10-7-11-13(9-6-2)14(12,3)4;/h5-6,12-13H,1-2,7-11H2,3-4H3;1H/q+1;/p-1/t12-,13+;
InChIKeyDTRZPMZZELJTCN-OEEJBDNKSA-M
XLogP0.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 50.14
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 (2S,6R)-1,1-dimethyl-2,6-bis(prop-2-enyl)piperidin-1-ium iodide?
The IUPAC name of (2S,6R)-1,1-dimethyl-2,6-bis(prop-2-enyl)piperidin-1-ium iodide (CID 12967361) is (2S,6R)-1,1-dimethyl-2,6-bis(prop-2-enyl)piperidin-1-ium iodide.
What is the SMILES notation for (2S,6R)-1,1-dimethyl-2,6-bis(prop-2-enyl)piperidin-1-ium iodide?
The canonical SMILES for (2S,6R)-1,1-dimethyl-2,6-bis(prop-2-enyl)piperidin-1-ium iodide is C=CC[C@@H]1CCC[C@H](CC=C)[N+]1(C)C.[I-].
What is the InChIKey of (2S,6R)-1,1-dimethyl-2,6-bis(prop-2-enyl)piperidin-1-ium iodide?
The InChIKey is DTRZPMZZELJTCN-OEEJBDNKSA-M. The full InChI is InChI=1S/C13H24N.HI/c1-5-8-12-10-7-11-13(9-6-2)14(12,3)4;/h5-6,12-13H,1-2,7-11H2,3-4H3;1H/q+1;/p-1/t12-,13+;.
What are the key properties of (2S,6R)-1,1-dimethyl-2,6-bis(prop-2-enyl)piperidin-1-ium iodide?
(2S,6R)-1,1-dimethyl-2,6-bis(prop-2-enyl)piperidin-1-ium iodide has a molecular weight of 321.25 g/mol, XLogP of 0.14, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-1,1-dimethyl-2,6-bis(prop-2-enyl)piperidin-1-ium iodide is sourced from PubChem (CID 12967361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).