1-ethyl-1-[(3-methylphenyl)methyl]piperidin-1-ium;methane

C16H28N+ — CID 162014738

IUPAC1-ethyl-1-[(3-methylphenyl)methyl]piperidin-1-ium;methane
SMILESC.CC[N+]1(Cc2cccc(C)c2)CCCCC1
InChIInChI=1S/C15H24N.CH4/c1-3-16(10-5-4-6-11-16)13-15-9-7-8-14(2)12-15;/h7-9,12H,3-6,10-11,13H2,1-2H3;1H4/q+1;
InChIKeyKUJVFLPQMJGOKO-UHFFFAOYSA-N
MW234.41 g/mol
LogP4.15
Rot. Bonds3

About 1-ethyl-1-[(3-methylphenyl)methyl]piperidin-1-ium;methane

1-ethyl-1-[(3-methylphenyl)methyl]piperidin-1-ium;methane (PubChem CID 162014738) has the molecular formula C16H28N+ and a molecular weight of 234.41 g/mol. Its IUPAC name is 1-ethyl-1-[(3-methylphenyl)methyl]piperidin-1-ium;methane.

Molecular Properties

Compound Name1-ethyl-1-[(3-methylphenyl)methyl]piperidin-1-ium;methane
PubChem CID162014738
Molecular FormulaC16H28N+
Molecular Weight234.41 g/mol
Exact Mass234.22
IUPAC Name1-ethyl-1-[(3-methylphenyl)methyl]piperidin-1-ium;methane
SMILESC.CC[N+]1(Cc2cccc(C)c2)CCCCC1
InChIInChI=1S/C15H24N.CH4/c1-3-16(10-5-4-6-11-16)13-15-9-7-8-14(2)12-15;/h7-9,12H,3-6,10-11,13H2,1-2H3;1H4/q+1;
InChIKeyKUJVFLPQMJGOKO-UHFFFAOYSA-N
XLogP4.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.41
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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CID 59201849
CID 59201849
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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[(3-methylphenyl)methyl]piperidin-1-ium;methane?
The IUPAC name of 1-ethyl-1-[(3-methylphenyl)methyl]piperidin-1-ium;methane (CID 162014738) is 1-ethyl-1-[(3-methylphenyl)methyl]piperidin-1-ium;methane.
What is the SMILES notation for 1-ethyl-1-[(3-methylphenyl)methyl]piperidin-1-ium;methane?
The canonical SMILES for 1-ethyl-1-[(3-methylphenyl)methyl]piperidin-1-ium;methane is C.CC[N+]1(Cc2cccc(C)c2)CCCCC1.
What is the InChIKey of 1-ethyl-1-[(3-methylphenyl)methyl]piperidin-1-ium;methane?
The InChIKey is KUJVFLPQMJGOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N.CH4/c1-3-16(10-5-4-6-11-16)13-15-9-7-8-14(2)12-15;/h7-9,12H,3-6,10-11,13H2,1-2H3;1H4/q+1;.
What are the key properties of 1-ethyl-1-[(3-methylphenyl)methyl]piperidin-1-ium;methane?
1-ethyl-1-[(3-methylphenyl)methyl]piperidin-1-ium;methane has a molecular weight of 234.41 g/mol, XLogP of 4.15, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[(3-methylphenyl)methyl]piperidin-1-ium;methane is sourced from PubChem (CID 162014738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).