1-methyl-1-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]piperidin-1-ium

C16H30N+ — CID 3122280

IUPAC1-methyl-1-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]piperidin-1-ium
SMILESCC1=CC(C)C(C[N+]2(C)CCCCC2)C(C)C1
InChIInChI=1S/C16H30N/c1-13-10-14(2)16(15(3)11-13)12-17(4)8-6-5-7-9-17/h10,14-16H,5-9,11-12H2,1-4H3/q+1
InChIKeyAVQDCQVAUHGUCI-UHFFFAOYSA-N
MW236.42 g/mol
LogP3.86
Rot. Bonds2

About 1-methyl-1-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]piperidin-1-ium

1-methyl-1-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]piperidin-1-ium (PubChem CID 3122280) has the molecular formula C16H30N+ and a molecular weight of 236.42 g/mol. Its IUPAC name is 1-methyl-1-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]piperidin-1-ium.

Molecular Properties

Compound Name1-methyl-1-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]piperidin-1-ium
PubChem CID3122280
Molecular FormulaC16H30N+
Molecular Weight236.42 g/mol
Exact Mass236.24
IUPAC Name1-methyl-1-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]piperidin-1-ium
SMILESCC1=CC(C)C(C[N+]2(C)CCCCC2)C(C)C1
InChIInChI=1S/C16H30N/c1-13-10-14(2)16(15(3)11-13)12-17(4)8-6-5-7-9-17/h10,14-16H,5-9,11-12H2,1-4H3/q+1
InChIKeyAVQDCQVAUHGUCI-UHFFFAOYSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.42
LogP ≤ 53.86
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-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]piperidin-1-ium?
The IUPAC name of 1-methyl-1-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]piperidin-1-ium (CID 3122280) is 1-methyl-1-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]piperidin-1-ium.
What is the SMILES notation for 1-methyl-1-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]piperidin-1-ium?
The canonical SMILES for 1-methyl-1-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]piperidin-1-ium is CC1=CC(C)C(C[N+]2(C)CCCCC2)C(C)C1.
What is the InChIKey of 1-methyl-1-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]piperidin-1-ium?
The InChIKey is AVQDCQVAUHGUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N/c1-13-10-14(2)16(15(3)11-13)12-17(4)8-6-5-7-9-17/h10,14-16H,5-9,11-12H2,1-4H3/q+1.
What are the key properties of 1-methyl-1-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]piperidin-1-ium?
1-methyl-1-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]piperidin-1-ium has a molecular weight of 236.42 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(2,4,6-trimethylcyclohex-3-en-1-yl)methyl]piperidin-1-ium is sourced from PubChem (CID 3122280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).