(2S,6S)-1,1-dimethyl-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-ium

C13H22N+ — CID 7187916

IUPAC(2S,6S)-1,1-dimethyl-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-ium
SMILESC=CC[C@H]1CC=C[C@H](CC=C)[N+]1(C)C
InChIInChI=1S/C13H22N/c1-5-8-12-10-7-11-13(9-6-2)14(12,3)4/h5-7,10,12-13H,1-2,8-9,11H2,3-4H3/q+1/t12-,13-/m0/s1
InChIKeyIAZILPDUJDGUJD-STQMWFEESA-N
MW192.33 g/mol
LogP2.91
Rot. Bonds4

About (2S,6S)-1,1-dimethyl-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-ium

(2S,6S)-1,1-dimethyl-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-ium (PubChem CID 7187916) has the molecular formula C13H22N+ and a molecular weight of 192.33 g/mol. Its IUPAC name is (2S,6S)-1,1-dimethyl-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-ium.

Molecular Properties

Compound Name(2S,6S)-1,1-dimethyl-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-ium
PubChem CID7187916
Molecular FormulaC13H22N+
Molecular Weight192.33 g/mol
Exact Mass192.17
IUPAC Name(2S,6S)-1,1-dimethyl-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-ium
SMILESC=CC[C@H]1CC=C[C@H](CC=C)[N+]1(C)C
InChIInChI=1S/C13H22N/c1-5-8-12-10-7-11-13(9-6-2)14(12,3)4/h5-7,10,12-13H,1-2,8-9,11H2,3-4H3/q+1/t12-,13-/m0/s1
InChIKeyIAZILPDUJDGUJD-STQMWFEESA-N
XLogP2.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.33
LogP ≤ 52.91
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 (2S,6S)-1,1-dimethyl-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-ium?
The IUPAC name of (2S,6S)-1,1-dimethyl-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-ium (CID 7187916) is (2S,6S)-1,1-dimethyl-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-ium.
What is the SMILES notation for (2S,6S)-1,1-dimethyl-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-ium?
The canonical SMILES for (2S,6S)-1,1-dimethyl-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-ium is C=CC[C@H]1CC=C[C@H](CC=C)[N+]1(C)C.
What is the InChIKey of (2S,6S)-1,1-dimethyl-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-ium?
The InChIKey is IAZILPDUJDGUJD-STQMWFEESA-N. The full InChI is InChI=1S/C13H22N/c1-5-8-12-10-7-11-13(9-6-2)14(12,3)4/h5-7,10,12-13H,1-2,8-9,11H2,3-4H3/q+1/t12-,13-/m0/s1.
What are the key properties of (2S,6S)-1,1-dimethyl-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-ium?
(2S,6S)-1,1-dimethyl-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-ium has a molecular weight of 192.33 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-1,1-dimethyl-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridin-1-ium is sourced from PubChem (CID 7187916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).