dimethyl-(2-methylprop-2-enyl)-prop-2-ynylazanium

C9H16N+ — CID 1388069

IUPACdimethyl-(2-methylprop-2-enyl)-prop-2-ynylazanium
SMILESC#CC[N+](C)(C)CC(=C)C
InChIInChI=1S/C9H16N/c1-6-7-10(4,5)8-9(2)3/h1H,2,7-8H2,3-5H3/q+1
InChIKeyXIXZBYVXYMNSNR-UHFFFAOYSA-N
MW138.23 g/mol
LogP1.27
Rot. Bonds3

About dimethyl-(2-methylprop-2-enyl)-prop-2-ynylazanium

dimethyl-(2-methylprop-2-enyl)-prop-2-ynylazanium (PubChem CID 1388069) has the molecular formula C9H16N+ and a molecular weight of 138.23 g/mol. Its IUPAC name is dimethyl-(2-methylprop-2-enyl)-prop-2-ynylazanium.

Molecular Properties

Compound Namedimethyl-(2-methylprop-2-enyl)-prop-2-ynylazanium
PubChem CID1388069
Molecular FormulaC9H16N+
Molecular Weight138.23 g/mol
Exact Mass138.13
IUPAC Namedimethyl-(2-methylprop-2-enyl)-prop-2-ynylazanium
SMILESC#CC[N+](C)(C)CC(=C)C
InChIInChI=1S/C9H16N/c1-6-7-10(4,5)8-9(2)3/h1H,2,7-8H2,3-5H3/q+1
InChIKeyXIXZBYVXYMNSNR-UHFFFAOYSA-N
XLogP1.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.23
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl-(2-methylprop-2-enyl)-prop-2-ynylazanium?
The IUPAC name of dimethyl-(2-methylprop-2-enyl)-prop-2-ynylazanium (CID 1388069) is dimethyl-(2-methylprop-2-enyl)-prop-2-ynylazanium.
What is the SMILES notation for dimethyl-(2-methylprop-2-enyl)-prop-2-ynylazanium?
The canonical SMILES for dimethyl-(2-methylprop-2-enyl)-prop-2-ynylazanium is C#CC[N+](C)(C)CC(=C)C.
What is the InChIKey of dimethyl-(2-methylprop-2-enyl)-prop-2-ynylazanium?
The InChIKey is XIXZBYVXYMNSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N/c1-6-7-10(4,5)8-9(2)3/h1H,2,7-8H2,3-5H3/q+1.
What are the key properties of dimethyl-(2-methylprop-2-enyl)-prop-2-ynylazanium?
dimethyl-(2-methylprop-2-enyl)-prop-2-ynylazanium has a molecular weight of 138.23 g/mol, XLogP of 1.27, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-(2-methylprop-2-enyl)-prop-2-ynylazanium is sourced from PubChem (CID 1388069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).