tert-butyl(prop-2-enylidene)azanium

C7H14N+ — CID 59090280

IUPACtert-butyl(prop-2-enylidene)azanium
SMILESC=C/C=[NH+]/C(C)(C)C
InChIInChI=1S/C7H13N/c1-5-6-8-7(2,3)4/h5-6H,1H2,2-4H3/p+1/b8-6+
InChIKeyYXSRFFKQXHNKJM-SOFGYWHQSA-O
MW112.20 g/mol
LogP0.12
Rot. Bonds1

About tert-butyl(prop-2-enylidene)azanium

tert-butyl(prop-2-enylidene)azanium (PubChem CID 59090280) has the molecular formula C7H14N+ and a molecular weight of 112.20 g/mol. Its IUPAC name is tert-butyl(prop-2-enylidene)azanium.

Molecular Properties

Compound Nametert-butyl(prop-2-enylidene)azanium
PubChem CID59090280
Molecular FormulaC7H14N+
Molecular Weight112.20 g/mol
Exact Mass112.11
IUPAC Nametert-butyl(prop-2-enylidene)azanium
SMILESC=C/C=[NH+]/C(C)(C)C
InChIInChI=1S/C7H13N/c1-5-6-8-7(2,3)4/h5-6H,1H2,2-4H3/p+1/b8-6+
InChIKeyYXSRFFKQXHNKJM-SOFGYWHQSA-O
XLogP0.12
TPSA13.97 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.20
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl(prop-2-enylidene)azanium?
The IUPAC name of tert-butyl(prop-2-enylidene)azanium (CID 59090280) is tert-butyl(prop-2-enylidene)azanium.
What is the SMILES notation for tert-butyl(prop-2-enylidene)azanium?
The canonical SMILES for tert-butyl(prop-2-enylidene)azanium is C=C/C=[NH+]/C(C)(C)C.
What is the InChIKey of tert-butyl(prop-2-enylidene)azanium?
The InChIKey is YXSRFFKQXHNKJM-SOFGYWHQSA-O. The full InChI is InChI=1S/C7H13N/c1-5-6-8-7(2,3)4/h5-6H,1H2,2-4H3/p+1/b8-6+.
What are the key properties of tert-butyl(prop-2-enylidene)azanium?
tert-butyl(prop-2-enylidene)azanium has a molecular weight of 112.20 g/mol, XLogP of 0.12, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl(prop-2-enylidene)azanium is sourced from PubChem (CID 59090280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).