2-but-1-en-2-yl-3-ethyl-5,6-dimethyl-1-oxido-4H-pyridin-1-ium-4-ide;yttrium

C13H18NOY- — CID 59105233

IUPAC2-but-1-en-2-yl-3-ethyl-5,6-dimethyl-1-oxido-4H-pyridin-1-ium-4-ide;yttrium
SMILESC=C(CC)c1c(CC)[c-]c(C)c(C)[n+]1[O-].[Y]
InChIInChI=1S/C13H18NO.Y/c1-6-9(3)13-12(7-2)8-10(4)11(5)14(13)15;/h3,6-7H2,1-2,4-5H3;/q-1;
InChIKeySAFAIWXUMYWLRR-UHFFFAOYSA-N
MW293.20 g/mol
LogP2.72
Rot. Bonds3

About 2-but-1-en-2-yl-3-ethyl-5,6-dimethyl-1-oxido-4H-pyridin-1-ium-4-ide;yttrium

2-but-1-en-2-yl-3-ethyl-5,6-dimethyl-1-oxido-4H-pyridin-1-ium-4-ide;yttrium (PubChem CID 59105233) has the molecular formula C13H18NOY- and a molecular weight of 293.20 g/mol. Its IUPAC name is 2-but-1-en-2-yl-3-ethyl-5,6-dimethyl-1-oxido-4H-pyridin-1-ium-4-ide;yttrium.

Molecular Properties

Compound Name2-but-1-en-2-yl-3-ethyl-5,6-dimethyl-1-oxido-4H-pyridin-1-ium-4-ide;yttrium
PubChem CID59105233
Molecular FormulaC13H18NOY-
Molecular Weight293.20 g/mol
Exact Mass293.05
IUPAC Name2-but-1-en-2-yl-3-ethyl-5,6-dimethyl-1-oxido-4H-pyridin-1-ium-4-ide;yttrium
SMILESC=C(CC)c1c(CC)[c-]c(C)c(C)[n+]1[O-].[Y]
InChIInChI=1S/C13H18NO.Y/c1-6-9(3)13-12(7-2)8-10(4)11(5)14(13)15;/h3,6-7H2,1-2,4-5H3;/q-1;
InChIKeySAFAIWXUMYWLRR-UHFFFAOYSA-N
XLogP2.72
TPSA26.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.20
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-but-1-en-2-yl-3-ethyl-5,6-dimethyl-4H-pyridin-4-ide;yttrium
CID 59105237

Frequently Asked Questions

What is the IUPAC name of 2-but-1-en-2-yl-3-ethyl-5,6-dimethyl-1-oxido-4H-pyridin-1-ium-4-ide;yttrium?
The IUPAC name of 2-but-1-en-2-yl-3-ethyl-5,6-dimethyl-1-oxido-4H-pyridin-1-ium-4-ide;yttrium (CID 59105233) is 2-but-1-en-2-yl-3-ethyl-5,6-dimethyl-1-oxido-4H-pyridin-1-ium-4-ide;yttrium.
What is the SMILES notation for 2-but-1-en-2-yl-3-ethyl-5,6-dimethyl-1-oxido-4H-pyridin-1-ium-4-ide;yttrium?
The canonical SMILES for 2-but-1-en-2-yl-3-ethyl-5,6-dimethyl-1-oxido-4H-pyridin-1-ium-4-ide;yttrium is C=C(CC)c1c(CC)[c-]c(C)c(C)[n+]1[O-].[Y].
What is the InChIKey of 2-but-1-en-2-yl-3-ethyl-5,6-dimethyl-1-oxido-4H-pyridin-1-ium-4-ide;yttrium?
The InChIKey is SAFAIWXUMYWLRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18NO.Y/c1-6-9(3)13-12(7-2)8-10(4)11(5)14(13)15;/h3,6-7H2,1-2,4-5H3;/q-1;.
What are the key properties of 2-but-1-en-2-yl-3-ethyl-5,6-dimethyl-1-oxido-4H-pyridin-1-ium-4-ide;yttrium?
2-but-1-en-2-yl-3-ethyl-5,6-dimethyl-1-oxido-4H-pyridin-1-ium-4-ide;yttrium has a molecular weight of 293.20 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-en-2-yl-3-ethyl-5,6-dimethyl-1-oxido-4H-pyridin-1-ium-4-ide;yttrium is sourced from PubChem (CID 59105233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).