2-butan-2-yl-3-ethyl-1-methylidene-2H-pyridin-1-ium

C12H20N+ — CID 174285898

IUPAC2-butan-2-yl-3-ethyl-1-methylidene-2H-pyridin-1-ium
SMILESC=[N+]1C=CC=C(CC)C1C(C)CC
InChIInChI=1S/C12H20N/c1-5-10(3)12-11(6-2)8-7-9-13(12)4/h7-10,12H,4-6H2,1-3H3/q+1
InChIKeyZXRMIRMPBAGSBZ-UHFFFAOYSA-N
MW178.30 g/mol
LogP2.98
Rot. Bonds3

About 2-butan-2-yl-3-ethyl-1-methylidene-2H-pyridin-1-ium

2-butan-2-yl-3-ethyl-1-methylidene-2H-pyridin-1-ium (PubChem CID 174285898) has the molecular formula C12H20N+ and a molecular weight of 178.30 g/mol. Its IUPAC name is 2-butan-2-yl-3-ethyl-1-methylidene-2H-pyridin-1-ium.

Molecular Properties

Compound Name2-butan-2-yl-3-ethyl-1-methylidene-2H-pyridin-1-ium
PubChem CID174285898
Molecular FormulaC12H20N+
Molecular Weight178.30 g/mol
Exact Mass178.16
IUPAC Name2-butan-2-yl-3-ethyl-1-methylidene-2H-pyridin-1-ium
SMILESC=[N+]1C=CC=C(CC)C1C(C)CC
InChIInChI=1S/C12H20N/c1-5-10(3)12-11(6-2)8-7-9-13(12)4/h7-10,12H,4-6H2,1-3H3/q+1
InChIKeyZXRMIRMPBAGSBZ-UHFFFAOYSA-N
XLogP2.98
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-3-ethyl-1-methylidene-2H-pyridin-1-ium?
The IUPAC name of 2-butan-2-yl-3-ethyl-1-methylidene-2H-pyridin-1-ium (CID 174285898) is 2-butan-2-yl-3-ethyl-1-methylidene-2H-pyridin-1-ium.
What is the SMILES notation for 2-butan-2-yl-3-ethyl-1-methylidene-2H-pyridin-1-ium?
The canonical SMILES for 2-butan-2-yl-3-ethyl-1-methylidene-2H-pyridin-1-ium is C=[N+]1C=CC=C(CC)C1C(C)CC.
What is the InChIKey of 2-butan-2-yl-3-ethyl-1-methylidene-2H-pyridin-1-ium?
The InChIKey is ZXRMIRMPBAGSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N/c1-5-10(3)12-11(6-2)8-7-9-13(12)4/h7-10,12H,4-6H2,1-3H3/q+1.
What are the key properties of 2-butan-2-yl-3-ethyl-1-methylidene-2H-pyridin-1-ium?
2-butan-2-yl-3-ethyl-1-methylidene-2H-pyridin-1-ium has a molecular weight of 178.30 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-3-ethyl-1-methylidene-2H-pyridin-1-ium is sourced from PubChem (CID 174285898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).