[2-(2-methylpropyl)cyclohexyl] 2-(1-methylpiperidin-1-ium-1-yl)acetate

C18H34NO2+ — CID 3122277

IUPAC[2-(2-methylpropyl)cyclohexyl] 2-(1-methylpiperidin-1-ium-1-yl)acetate
SMILESCC(C)CC1CCCCC1OC(=O)C[N+]1(C)CCCCC1
InChIInChI=1S/C18H34NO2/c1-15(2)13-16-9-5-6-10-17(16)21-18(20)14-19(3)11-7-4-8-12-19/h15-17H,4-14H2,1-3H3/q+1
InChIKeyUGRGSQHXKZRSIZ-UHFFFAOYSA-N
MW296.47 g/mol
LogP3.77
Rot. Bonds5

About [2-(2-methylpropyl)cyclohexyl] 2-(1-methylpiperidin-1-ium-1-yl)acetate

[2-(2-methylpropyl)cyclohexyl] 2-(1-methylpiperidin-1-ium-1-yl)acetate (PubChem CID 3122277) has the molecular formula C18H34NO2+ and a molecular weight of 296.47 g/mol. Its IUPAC name is [2-(2-methylpropyl)cyclohexyl] 2-(1-methylpiperidin-1-ium-1-yl)acetate.

Molecular Properties

Compound Name[2-(2-methylpropyl)cyclohexyl] 2-(1-methylpiperidin-1-ium-1-yl)acetate
PubChem CID3122277
Molecular FormulaC18H34NO2+
Molecular Weight296.47 g/mol
Exact Mass296.26
IUPAC Name[2-(2-methylpropyl)cyclohexyl] 2-(1-methylpiperidin-1-ium-1-yl)acetate
SMILESCC(C)CC1CCCCC1OC(=O)C[N+]1(C)CCCCC1
InChIInChI=1S/C18H34NO2/c1-15(2)13-16-9-5-6-10-17(16)21-18(20)14-19(3)11-7-4-8-12-19/h15-17H,4-14H2,1-3H3/q+1
InChIKeyUGRGSQHXKZRSIZ-UHFFFAOYSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.47
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropyl)cyclohexyl] 2-(1-methylpiperidin-1-ium-1-yl)acetate?
The IUPAC name of [2-(2-methylpropyl)cyclohexyl] 2-(1-methylpiperidin-1-ium-1-yl)acetate (CID 3122277) is [2-(2-methylpropyl)cyclohexyl] 2-(1-methylpiperidin-1-ium-1-yl)acetate.
What is the SMILES notation for [2-(2-methylpropyl)cyclohexyl] 2-(1-methylpiperidin-1-ium-1-yl)acetate?
The canonical SMILES for [2-(2-methylpropyl)cyclohexyl] 2-(1-methylpiperidin-1-ium-1-yl)acetate is CC(C)CC1CCCCC1OC(=O)C[N+]1(C)CCCCC1.
What is the InChIKey of [2-(2-methylpropyl)cyclohexyl] 2-(1-methylpiperidin-1-ium-1-yl)acetate?
The InChIKey is UGRGSQHXKZRSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34NO2/c1-15(2)13-16-9-5-6-10-17(16)21-18(20)14-19(3)11-7-4-8-12-19/h15-17H,4-14H2,1-3H3/q+1.
What are the key properties of [2-(2-methylpropyl)cyclohexyl] 2-(1-methylpiperidin-1-ium-1-yl)acetate?
[2-(2-methylpropyl)cyclohexyl] 2-(1-methylpiperidin-1-ium-1-yl)acetate has a molecular weight of 296.47 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropyl)cyclohexyl] 2-(1-methylpiperidin-1-ium-1-yl)acetate is sourced from PubChem (CID 3122277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).