1-methyl-2-methylidene-3-pentyl-3H-pyridin-1-ium

C12H20N+ — CID 102217517

IUPAC1-methyl-2-methylidene-3-pentyl-3H-pyridin-1-ium
SMILESC=C1C(CCCCC)C=CC=[N+]1C
InChIInChI=1S/C12H20N/c1-4-5-6-8-12-9-7-10-13(3)11(12)2/h7,9-10,12H,2,4-6,8H2,1,3H3/q+1
InChIKeyQTODGJOMVLAOTG-UHFFFAOYSA-N
MW178.30 g/mol
LogP2.98
Rot. Bonds4

About 1-methyl-2-methylidene-3-pentyl-3H-pyridin-1-ium

1-methyl-2-methylidene-3-pentyl-3H-pyridin-1-ium (PubChem CID 102217517) has the molecular formula C12H20N+ and a molecular weight of 178.30 g/mol. Its IUPAC name is 1-methyl-2-methylidene-3-pentyl-3H-pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-methylidene-3-pentyl-3H-pyridin-1-ium
PubChem CID102217517
Molecular FormulaC12H20N+
Molecular Weight178.30 g/mol
Exact Mass178.16
IUPAC Name1-methyl-2-methylidene-3-pentyl-3H-pyridin-1-ium
SMILESC=C1C(CCCCC)C=CC=[N+]1C
InChIInChI=1S/C12H20N/c1-4-5-6-8-12-9-7-10-13(3)11(12)2/h7,9-10,12H,2,4-6,8H2,1,3H3/q+1
InChIKeyQTODGJOMVLAOTG-UHFFFAOYSA-N
XLogP2.98
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.30
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-methyl-2-methylidene-3-pentyl-3H-pyridin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-methylidene-3-pentyl-3H-pyridin-1-ium?
The IUPAC name of 1-methyl-2-methylidene-3-pentyl-3H-pyridin-1-ium (CID 102217517) is 1-methyl-2-methylidene-3-pentyl-3H-pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-methylidene-3-pentyl-3H-pyridin-1-ium?
The canonical SMILES for 1-methyl-2-methylidene-3-pentyl-3H-pyridin-1-ium is C=C1C(CCCCC)C=CC=[N+]1C.
What is the InChIKey of 1-methyl-2-methylidene-3-pentyl-3H-pyridin-1-ium?
The InChIKey is QTODGJOMVLAOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N/c1-4-5-6-8-12-9-7-10-13(3)11(12)2/h7,9-10,12H,2,4-6,8H2,1,3H3/q+1.
What are the key properties of 1-methyl-2-methylidene-3-pentyl-3H-pyridin-1-ium?
1-methyl-2-methylidene-3-pentyl-3H-pyridin-1-ium has a molecular weight of 178.30 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-methylidene-3-pentyl-3H-pyridin-1-ium is sourced from PubChem (CID 102217517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).