dimethyl(2-methylbuta-1,3-dienylidene)azanium

C7H12N+ — CID 134867484

IUPACdimethyl(2-methylbuta-1,3-dienylidene)azanium
SMILESC=CC(C)=C=[N+](C)C
InChIInChI=1S/C7H12N/c1-5-7(2)6-8(3)4/h5H,1H2,2-4H3/q+1
InChIKeyBUFJMNWINUZYSK-UHFFFAOYSA-N
MW110.18 g/mol
LogP1.06
Rot. Bonds1

About dimethyl(2-methylbuta-1,3-dienylidene)azanium

dimethyl(2-methylbuta-1,3-dienylidene)azanium (PubChem CID 134867484) has the molecular formula C7H12N+ and a molecular weight of 110.18 g/mol. Its IUPAC name is dimethyl(2-methylbuta-1,3-dienylidene)azanium.

Molecular Properties

Compound Namedimethyl(2-methylbuta-1,3-dienylidene)azanium
PubChem CID134867484
Molecular FormulaC7H12N+
Molecular Weight110.18 g/mol
Exact Mass110.10
IUPAC Namedimethyl(2-methylbuta-1,3-dienylidene)azanium
SMILESC=CC(C)=C=[N+](C)C
InChIInChI=1S/C7H12N/c1-5-7(2)6-8(3)4/h5H,1H2,2-4H3/q+1
InChIKeyBUFJMNWINUZYSK-UHFFFAOYSA-N
XLogP1.06
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.18
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-methylhepta-1,3,4,6-tetraene
CID 156766349
CID 160640573
CID 160640573
3-methylpenta-1,2,4-trienylcyclopropane
CID 123326303
3-methylocta-1,3,4-triene
CID 176714902
3,4-dimethylpenta-1,3-diene
CID 6713443
bis(buta-1,3-diene);2-methylbuta-1,3-diene
CID 161391360
but-3-en-2-one;hydrochloride
CID 172746503
tris(but-3-en-2-one);tungsten
CID 54606302
(E)-but-3-en-2-ylidene-ethenyl-hydroxyazanium
CID 144937204
2-methyl-N-(2,4,6-trimethylphenyl)buta-1,3-dien-1-imine
CID 12789626
formonitrile;2-methylbuta-1,3-diene
CID 159945395
2-methylbuta-1,3-diene;2-methylpropane
CID 19064095

Frequently Asked Questions

What is the IUPAC name of dimethyl(2-methylbuta-1,3-dienylidene)azanium?
The IUPAC name of dimethyl(2-methylbuta-1,3-dienylidene)azanium (CID 134867484) is dimethyl(2-methylbuta-1,3-dienylidene)azanium.
What is the SMILES notation for dimethyl(2-methylbuta-1,3-dienylidene)azanium?
The canonical SMILES for dimethyl(2-methylbuta-1,3-dienylidene)azanium is C=CC(C)=C=[N+](C)C.
What is the InChIKey of dimethyl(2-methylbuta-1,3-dienylidene)azanium?
The InChIKey is BUFJMNWINUZYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N/c1-5-7(2)6-8(3)4/h5H,1H2,2-4H3/q+1.
What are the key properties of dimethyl(2-methylbuta-1,3-dienylidene)azanium?
dimethyl(2-methylbuta-1,3-dienylidene)azanium has a molecular weight of 110.18 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl(2-methylbuta-1,3-dienylidene)azanium is sourced from PubChem (CID 134867484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).