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

C12H20N+ — CID 3439355

IUPAC4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium
SMILESC=CCC1C=C(C)CC(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
InChIKeyBDKVHGIIDKMPBK-UHFFFAOYSA-O
MW178.30 g/mol
LogP1.79
Rot. Bonds4

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

4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium (PubChem CID 3439355) has the molecular formula C12H20N+ and a molecular weight of 178.30 g/mol. Its IUPAC name is 4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium.

Molecular Properties

Compound Name4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium
PubChem CID3439355
Molecular FormulaC12H20N+
Molecular Weight178.30 g/mol
Exact Mass178.16
IUPAC Name4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium
SMILESC=CCC1C=C(C)CC(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
InChIKeyBDKVHGIIDKMPBK-UHFFFAOYSA-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 4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium?
The IUPAC name of 4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium (CID 3439355) is 4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium.
What is the SMILES notation for 4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium?
The canonical SMILES for 4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium is C=CCC1C=C(C)CC(CC=C)[NH2+]1.
What is the InChIKey of 4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium?
The InChIKey is BDKVHGIIDKMPBK-UHFFFAOYSA-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.
What are the key properties of 4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium?
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 4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium is sourced from PubChem (CID 3439355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).