7-methyl-8-(3-methylbut-3-enyl)-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene

C13H16N+ — CID 91101440

IUPAC7-methyl-8-(3-methylbut-3-enyl)-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
SMILESC=C(C)CCC1=c2ccccc2=[N+]1C
InChIInChI=1S/C13H16N/c1-10(2)8-9-13-11-6-4-5-7-12(11)14(13)3/h4-7H,1,8-9H2,2-3H3/q+1
InChIKeyVSPMHEILLHKWHA-UHFFFAOYSA-N
MW186.28 g/mol
LogP1.29
Rot. Bonds3

About 7-methyl-8-(3-methylbut-3-enyl)-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene

7-methyl-8-(3-methylbut-3-enyl)-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene (PubChem CID 91101440) has the molecular formula C13H16N+ and a molecular weight of 186.28 g/mol. Its IUPAC name is 7-methyl-8-(3-methylbut-3-enyl)-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene.

Molecular Properties

Compound Name7-methyl-8-(3-methylbut-3-enyl)-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
PubChem CID91101440
Molecular FormulaC13H16N+
Molecular Weight186.28 g/mol
Exact Mass186.13
IUPAC Name7-methyl-8-(3-methylbut-3-enyl)-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
SMILESC=C(C)CCC1=c2ccccc2=[N+]1C
InChIInChI=1S/C13H16N/c1-10(2)8-9-13-11-6-4-5-7-12(11)14(13)3/h4-7H,1,8-9H2,2-3H3/q+1
InChIKeyVSPMHEILLHKWHA-UHFFFAOYSA-N
XLogP1.29
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 123238844
1-[3,4-bis(methylimino)cyclohexa-1,5-dien-1-yl]-N,N-dimethylethenamine
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CID 145105325
(3Z,6Z,8Z)-4-(C,N-dimethylcarbonimidoyl)-7-ethyl-N,N-dimethyldeca-3,6,8-trien-3-amine
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Frequently Asked Questions

What is the IUPAC name of 7-methyl-8-(3-methylbut-3-enyl)-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The IUPAC name of 7-methyl-8-(3-methylbut-3-enyl)-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene (CID 91101440) is 7-methyl-8-(3-methylbut-3-enyl)-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene.
What is the SMILES notation for 7-methyl-8-(3-methylbut-3-enyl)-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The canonical SMILES for 7-methyl-8-(3-methylbut-3-enyl)-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene is C=C(C)CCC1=c2ccccc2=[N+]1C.
What is the InChIKey of 7-methyl-8-(3-methylbut-3-enyl)-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The InChIKey is VSPMHEILLHKWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N/c1-10(2)8-9-13-11-6-4-5-7-12(11)14(13)3/h4-7H,1,8-9H2,2-3H3/q+1.
What are the key properties of 7-methyl-8-(3-methylbut-3-enyl)-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
7-methyl-8-(3-methylbut-3-enyl)-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene has a molecular weight of 186.28 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-8-(3-methylbut-3-enyl)-7-azoniabicyclo[4.2.0]octa-1(8),2,4,6-tetraene is sourced from PubChem (CID 91101440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).