5-methyl-5-[(E)-2-methylbut-2-enyl]-5-azoniaspiro[2.4]heptane

C12H22N+ — CID 174339892

IUPAC5-methyl-5-[(E)-2-methylbut-2-enyl]-5-azoniaspiro[2.4]heptane
SMILESC/C=C(\C)C[N+]1(C)CCC2(CC2)C1
InChIInChI=1S/C12H22N/c1-4-11(2)9-13(3)8-7-12(10-13)5-6-12/h4H,5-10H2,1-3H3/q+1/b11-4+
InChIKeyJAOYISYBXPDLEE-NYYWCZLTSA-N
MW180.31 g/mol
LogP2.58
Rot. Bonds2

About 5-methyl-5-[(E)-2-methylbut-2-enyl]-5-azoniaspiro[2.4]heptane

5-methyl-5-[(E)-2-methylbut-2-enyl]-5-azoniaspiro[2.4]heptane (PubChem CID 174339892) has the molecular formula C12H22N+ and a molecular weight of 180.31 g/mol. Its IUPAC name is 5-methyl-5-[(E)-2-methylbut-2-enyl]-5-azoniaspiro[2.4]heptane.

Molecular Properties

Compound Name5-methyl-5-[(E)-2-methylbut-2-enyl]-5-azoniaspiro[2.4]heptane
PubChem CID174339892
Molecular FormulaC12H22N+
Molecular Weight180.31 g/mol
Exact Mass180.17
IUPAC Name5-methyl-5-[(E)-2-methylbut-2-enyl]-5-azoniaspiro[2.4]heptane
SMILESC/C=C(\C)C[N+]1(C)CCC2(CC2)C1
InChIInChI=1S/C12H22N/c1-4-11(2)9-13(3)8-7-12(10-13)5-6-12/h4H,5-10H2,1-3H3/q+1/b11-4+
InChIKeyJAOYISYBXPDLEE-NYYWCZLTSA-N
XLogP2.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.31
LogP ≤ 52.58
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-5-[(E)-2-methylbut-2-enyl]-5-azoniaspiro[2.4]heptane?
The IUPAC name of 5-methyl-5-[(E)-2-methylbut-2-enyl]-5-azoniaspiro[2.4]heptane (CID 174339892) is 5-methyl-5-[(E)-2-methylbut-2-enyl]-5-azoniaspiro[2.4]heptane.
What is the SMILES notation for 5-methyl-5-[(E)-2-methylbut-2-enyl]-5-azoniaspiro[2.4]heptane?
The canonical SMILES for 5-methyl-5-[(E)-2-methylbut-2-enyl]-5-azoniaspiro[2.4]heptane is C/C=C(\C)C[N+]1(C)CCC2(CC2)C1.
What is the InChIKey of 5-methyl-5-[(E)-2-methylbut-2-enyl]-5-azoniaspiro[2.4]heptane?
The InChIKey is JAOYISYBXPDLEE-NYYWCZLTSA-N. The full InChI is InChI=1S/C12H22N/c1-4-11(2)9-13(3)8-7-12(10-13)5-6-12/h4H,5-10H2,1-3H3/q+1/b11-4+.
What are the key properties of 5-methyl-5-[(E)-2-methylbut-2-enyl]-5-azoniaspiro[2.4]heptane?
5-methyl-5-[(E)-2-methylbut-2-enyl]-5-azoniaspiro[2.4]heptane has a molecular weight of 180.31 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-5-[(E)-2-methylbut-2-enyl]-5-azoniaspiro[2.4]heptane is sourced from PubChem (CID 174339892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).