(2S,6S)-4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium

C12H20N+ — CID 2063691

IUPAC(2S,6S)-4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium
SMILESC=CC[C@H]1CC(C)=C[C@H](CC=C)[NH2+]1
InChIInChI=1S/C12H19N/c1-4-6-11-8-10(3)9-12(13-11)7-5-2/h4-5,8,11-13H,1-2,6-7,9H2,3H3/p+1/t11-,12-/m0/s1
InChIKeyBDKVHGIIDKMPBK-RYUDHWBXSA-O
MW178.30 g/mol
LogP1.79
Rot. Bonds4

About (2S,6S)-4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium

(2S,6S)-4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium (PubChem CID 2063691) has the molecular formula C12H20N+ and a molecular weight of 178.30 g/mol. Its IUPAC name is (2S,6S)-4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium.

Molecular Properties

Compound Name(2S,6S)-4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium
PubChem CID2063691
Molecular FormulaC12H20N+
Molecular Weight178.30 g/mol
Exact Mass178.16
IUPAC Name(2S,6S)-4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium
SMILESC=CC[C@H]1CC(C)=C[C@H](CC=C)[NH2+]1
InChIInChI=1S/C12H19N/c1-4-6-11-8-10(3)9-12(13-11)7-5-2/h4-5,8,11-13H,1-2,6-7,9H2,3H3/p+1/t11-,12-/m0/s1
InChIKeyBDKVHGIIDKMPBK-RYUDHWBXSA-O
XLogP1.79
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,6S)-4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium?
The IUPAC name of (2S,6S)-4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium (CID 2063691) is (2S,6S)-4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium.
What is the SMILES notation for (2S,6S)-4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium?
The canonical SMILES for (2S,6S)-4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium is C=CC[C@H]1CC(C)=C[C@H](CC=C)[NH2+]1.
What is the InChIKey of (2S,6S)-4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium?
The InChIKey is BDKVHGIIDKMPBK-RYUDHWBXSA-O. The full InChI is InChI=1S/C12H19N/c1-4-6-11-8-10(3)9-12(13-11)7-5-2/h4-5,8,11-13H,1-2,6-7,9H2,3H3/p+1/t11-,12-/m0/s1.
What are the key properties of (2S,6S)-4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium?
(2S,6S)-4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium has a molecular weight of 178.30 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium is sourced from PubChem (CID 2063691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).