dimethyl-prop-2-enyl-(4H-pyran-2-ylmethyl)azanium

C11H18NO+ — CID 174776691

IUPACdimethyl-prop-2-enyl-(4H-pyran-2-ylmethyl)azanium
SMILESC=CC[N+](C)(C)CC1=CCC=CO1
InChIInChI=1S/C11H18NO/c1-4-8-12(2,3)10-11-7-5-6-9-13-11/h4,6-7,9H,1,5,8,10H2,2-3H3/q+1
InChIKeyYAKKLVRRFNNBIM-UHFFFAOYSA-N
MW180.27 g/mol
LogP2.07
Rot. Bonds4

About dimethyl-prop-2-enyl-(4H-pyran-2-ylmethyl)azanium

dimethyl-prop-2-enyl-(4H-pyran-2-ylmethyl)azanium (PubChem CID 174776691) has the molecular formula C11H18NO+ and a molecular weight of 180.27 g/mol. Its IUPAC name is dimethyl-prop-2-enyl-(4H-pyran-2-ylmethyl)azanium.

Molecular Properties

Compound Namedimethyl-prop-2-enyl-(4H-pyran-2-ylmethyl)azanium
PubChem CID174776691
Molecular FormulaC11H18NO+
Molecular Weight180.27 g/mol
Exact Mass180.14
IUPAC Namedimethyl-prop-2-enyl-(4H-pyran-2-ylmethyl)azanium
SMILESC=CC[N+](C)(C)CC1=CCC=CO1
InChIInChI=1S/C11H18NO/c1-4-8-12(2,3)10-11-7-5-6-9-13-11/h4,6-7,9H,1,5,8,10H2,2-3H3/q+1
InChIKeyYAKKLVRRFNNBIM-UHFFFAOYSA-N
XLogP2.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.27
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-prop-2-enyl-(4H-pyran-2-ylmethyl)azanium?
The IUPAC name of dimethyl-prop-2-enyl-(4H-pyran-2-ylmethyl)azanium (CID 174776691) is dimethyl-prop-2-enyl-(4H-pyran-2-ylmethyl)azanium.
What is the SMILES notation for dimethyl-prop-2-enyl-(4H-pyran-2-ylmethyl)azanium?
The canonical SMILES for dimethyl-prop-2-enyl-(4H-pyran-2-ylmethyl)azanium is C=CC[N+](C)(C)CC1=CCC=CO1.
What is the InChIKey of dimethyl-prop-2-enyl-(4H-pyran-2-ylmethyl)azanium?
The InChIKey is YAKKLVRRFNNBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18NO/c1-4-8-12(2,3)10-11-7-5-6-9-13-11/h4,6-7,9H,1,5,8,10H2,2-3H3/q+1.
What are the key properties of dimethyl-prop-2-enyl-(4H-pyran-2-ylmethyl)azanium?
dimethyl-prop-2-enyl-(4H-pyran-2-ylmethyl)azanium has a molecular weight of 180.27 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-prop-2-enyl-(4H-pyran-2-ylmethyl)azanium is sourced from PubChem (CID 174776691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).