1-methyl-1-(3-methylbut-2-enyl)piperidin-1-ium

C11H22N+ — CID 1414349

IUPAC1-methyl-1-(3-methylbut-2-enyl)piperidin-1-ium
SMILESCC(C)=CC[N+]1(C)CCCCC1
InChIInChI=1S/C11H22N/c1-11(2)7-10-12(3)8-5-4-6-9-12/h7H,4-6,8-10H2,1-3H3/q+1
InChIKeyOWDMPORMLCDLMM-UHFFFAOYSA-N
MW168.30 g/mol
LogP2.58
Rot. Bonds2

About 1-methyl-1-(3-methylbut-2-enyl)piperidin-1-ium

1-methyl-1-(3-methylbut-2-enyl)piperidin-1-ium (PubChem CID 1414349) has the molecular formula C11H22N+ and a molecular weight of 168.30 g/mol. Its IUPAC name is 1-methyl-1-(3-methylbut-2-enyl)piperidin-1-ium.

Molecular Properties

Compound Name1-methyl-1-(3-methylbut-2-enyl)piperidin-1-ium
PubChem CID1414349
Molecular FormulaC11H22N+
Molecular Weight168.30 g/mol
Exact Mass168.17
IUPAC Name1-methyl-1-(3-methylbut-2-enyl)piperidin-1-ium
SMILESCC(C)=CC[N+]1(C)CCCCC1
InChIInChI=1S/C11H22N/c1-11(2)7-10-12(3)8-5-4-6-9-12/h7H,4-6,8-10H2,1-3H3/q+1
InChIKeyOWDMPORMLCDLMM-UHFFFAOYSA-N
XLogP2.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.30
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 1-methyl-1-(3-methylbut-2-enyl)piperidin-1-ium?
The IUPAC name of 1-methyl-1-(3-methylbut-2-enyl)piperidin-1-ium (CID 1414349) is 1-methyl-1-(3-methylbut-2-enyl)piperidin-1-ium.
What is the SMILES notation for 1-methyl-1-(3-methylbut-2-enyl)piperidin-1-ium?
The canonical SMILES for 1-methyl-1-(3-methylbut-2-enyl)piperidin-1-ium is CC(C)=CC[N+]1(C)CCCCC1.
What is the InChIKey of 1-methyl-1-(3-methylbut-2-enyl)piperidin-1-ium?
The InChIKey is OWDMPORMLCDLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N/c1-11(2)7-10-12(3)8-5-4-6-9-12/h7H,4-6,8-10H2,1-3H3/q+1.
What are the key properties of 1-methyl-1-(3-methylbut-2-enyl)piperidin-1-ium?
1-methyl-1-(3-methylbut-2-enyl)piperidin-1-ium has a molecular weight of 168.30 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 1-methyl-1-(3-methylbut-2-enyl)piperidin-1-ium is sourced from PubChem (CID 1414349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).