3-methyl-1,1-dipropyl-2H-pyridin-1-ium

C12H22N+ — CID 172789089

IUPAC3-methyl-1,1-dipropyl-2H-pyridin-1-ium
SMILESCCC[N+]1(CCC)C=CC=C(C)C1
InChIInChI=1S/C12H22N/c1-4-8-13(9-5-2)10-6-7-12(3)11-13/h6-7,10H,4-5,8-9,11H2,1-3H3/q+1
InChIKeyPHSGODVPZPTJJE-UHFFFAOYSA-N
MW180.31 g/mol
LogP3.10
Rot. Bonds4

About 3-methyl-1,1-dipropyl-2H-pyridin-1-ium

3-methyl-1,1-dipropyl-2H-pyridin-1-ium (PubChem CID 172789089) has the molecular formula C12H22N+ and a molecular weight of 180.31 g/mol. Its IUPAC name is 3-methyl-1,1-dipropyl-2H-pyridin-1-ium.

Molecular Properties

Compound Name3-methyl-1,1-dipropyl-2H-pyridin-1-ium
PubChem CID172789089
Molecular FormulaC12H22N+
Molecular Weight180.31 g/mol
Exact Mass180.17
IUPAC Name3-methyl-1,1-dipropyl-2H-pyridin-1-ium
SMILESCCC[N+]1(CCC)C=CC=C(C)C1
InChIInChI=1S/C12H22N/c1-4-8-13(9-5-2)10-6-7-12(3)11-13/h6-7,10H,4-5,8-9,11H2,1-3H3/q+1
InChIKeyPHSGODVPZPTJJE-UHFFFAOYSA-N
XLogP3.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.31
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1,1-dipropyl-2H-pyridin-1-ium?
The IUPAC name of 3-methyl-1,1-dipropyl-2H-pyridin-1-ium (CID 172789089) is 3-methyl-1,1-dipropyl-2H-pyridin-1-ium.
What is the SMILES notation for 3-methyl-1,1-dipropyl-2H-pyridin-1-ium?
The canonical SMILES for 3-methyl-1,1-dipropyl-2H-pyridin-1-ium is CCC[N+]1(CCC)C=CC=C(C)C1.
What is the InChIKey of 3-methyl-1,1-dipropyl-2H-pyridin-1-ium?
The InChIKey is PHSGODVPZPTJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N/c1-4-8-13(9-5-2)10-6-7-12(3)11-13/h6-7,10H,4-5,8-9,11H2,1-3H3/q+1.
What are the key properties of 3-methyl-1,1-dipropyl-2H-pyridin-1-ium?
3-methyl-1,1-dipropyl-2H-pyridin-1-ium has a molecular weight of 180.31 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1,1-dipropyl-2H-pyridin-1-ium is sourced from PubChem (CID 172789089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).