methyl-prop-2-ynyl-(2-pyridin-4-ylprop-2-enyl)azanium

C12H15N2+ — CID 118987999

IUPACmethyl-prop-2-ynyl-(2-pyridin-4-ylprop-2-enyl)azanium
SMILESC#CC[NH+](C)CC(=C)c1ccncc1
InChIInChI=1S/C12H14N2/c1-4-9-14(3)10-11(2)12-5-7-13-8-6-12/h1,5-8H,2,9-10H2,3H3/p+1
InChIKeyFYHSWCRMLJIFHP-UHFFFAOYSA-O
MW187.27 g/mol
LogP0.24
Rot. Bonds4

About methyl-prop-2-ynyl-(2-pyridin-4-ylprop-2-enyl)azanium

methyl-prop-2-ynyl-(2-pyridin-4-ylprop-2-enyl)azanium (PubChem CID 118987999) has the molecular formula C12H15N2+ and a molecular weight of 187.27 g/mol. Its IUPAC name is methyl-prop-2-ynyl-(2-pyridin-4-ylprop-2-enyl)azanium.

Molecular Properties

Compound Namemethyl-prop-2-ynyl-(2-pyridin-4-ylprop-2-enyl)azanium
PubChem CID118987999
Molecular FormulaC12H15N2+
Molecular Weight187.27 g/mol
Exact Mass187.12
IUPAC Namemethyl-prop-2-ynyl-(2-pyridin-4-ylprop-2-enyl)azanium
SMILESC#CC[NH+](C)CC(=C)c1ccncc1
InChIInChI=1S/C12H14N2/c1-4-9-14(3)10-11(2)12-5-7-13-8-6-12/h1,5-8H,2,9-10H2,3H3/p+1
InChIKeyFYHSWCRMLJIFHP-UHFFFAOYSA-O
XLogP0.24
TPSA17.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.27
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl-prop-2-ynyl-(2-pyridin-4-ylprop-2-enyl)azanium?
The IUPAC name of methyl-prop-2-ynyl-(2-pyridin-4-ylprop-2-enyl)azanium (CID 118987999) is methyl-prop-2-ynyl-(2-pyridin-4-ylprop-2-enyl)azanium.
What is the SMILES notation for methyl-prop-2-ynyl-(2-pyridin-4-ylprop-2-enyl)azanium?
The canonical SMILES for methyl-prop-2-ynyl-(2-pyridin-4-ylprop-2-enyl)azanium is C#CC[NH+](C)CC(=C)c1ccncc1.
What is the InChIKey of methyl-prop-2-ynyl-(2-pyridin-4-ylprop-2-enyl)azanium?
The InChIKey is FYHSWCRMLJIFHP-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H14N2/c1-4-9-14(3)10-11(2)12-5-7-13-8-6-12/h1,5-8H,2,9-10H2,3H3/p+1.
What are the key properties of methyl-prop-2-ynyl-(2-pyridin-4-ylprop-2-enyl)azanium?
methyl-prop-2-ynyl-(2-pyridin-4-ylprop-2-enyl)azanium has a molecular weight of 187.27 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-prop-2-ynyl-(2-pyridin-4-ylprop-2-enyl)azanium is sourced from PubChem (CID 118987999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).