1-methyl-1-prop-2-enyl-3,6-dihydro-2H-pyridin-1-ium

C9H16N+ — CID 3056867

IUPAC1-methyl-1-prop-2-enyl-3,6-dihydro-2H-pyridin-1-ium
SMILESC=CC[N+]1(C)CC=CCC1
InChIInChI=1S/C9H16N/c1-3-7-10(2)8-5-4-6-9-10/h3-5H,1,6-9H2,2H3/q+1
InChIKeyONGBZQAGLDSGAT-UHFFFAOYSA-N
MW138.23 g/mol
LogP1.58
Rot. Bonds2

About 1-methyl-1-prop-2-enyl-3,6-dihydro-2H-pyridin-1-ium

1-methyl-1-prop-2-enyl-3,6-dihydro-2H-pyridin-1-ium (PubChem CID 3056867) has the molecular formula C9H16N+ and a molecular weight of 138.23 g/mol. Its IUPAC name is 1-methyl-1-prop-2-enyl-3,6-dihydro-2H-pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-1-prop-2-enyl-3,6-dihydro-2H-pyridin-1-ium
PubChem CID3056867
Molecular FormulaC9H16N+
Molecular Weight138.23 g/mol
Exact Mass138.13
IUPAC Name1-methyl-1-prop-2-enyl-3,6-dihydro-2H-pyridin-1-ium
SMILESC=CC[N+]1(C)CC=CCC1
InChIInChI=1S/C9H16N/c1-3-7-10(2)8-5-4-6-9-10/h3-5H,1,6-9H2,2H3/q+1
InChIKeyONGBZQAGLDSGAT-UHFFFAOYSA-N
XLogP1.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.23
LogP ≤ 51.58
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 1-methyl-1-prop-2-enyl-3,6-dihydro-2H-pyridin-1-ium?
The IUPAC name of 1-methyl-1-prop-2-enyl-3,6-dihydro-2H-pyridin-1-ium (CID 3056867) is 1-methyl-1-prop-2-enyl-3,6-dihydro-2H-pyridin-1-ium.
What is the SMILES notation for 1-methyl-1-prop-2-enyl-3,6-dihydro-2H-pyridin-1-ium?
The canonical SMILES for 1-methyl-1-prop-2-enyl-3,6-dihydro-2H-pyridin-1-ium is C=CC[N+]1(C)CC=CCC1.
What is the InChIKey of 1-methyl-1-prop-2-enyl-3,6-dihydro-2H-pyridin-1-ium?
The InChIKey is ONGBZQAGLDSGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N/c1-3-7-10(2)8-5-4-6-9-10/h3-5H,1,6-9H2,2H3/q+1.
What are the key properties of 1-methyl-1-prop-2-enyl-3,6-dihydro-2H-pyridin-1-ium?
1-methyl-1-prop-2-enyl-3,6-dihydro-2H-pyridin-1-ium has a molecular weight of 138.23 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-prop-2-enyl-3,6-dihydro-2H-pyridin-1-ium is sourced from PubChem (CID 3056867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).