(4-tert-butylcyclohexyl) 2-(1-methylpiperidin-1-ium-1-yl)acetate

C18H34NO2+ — CID 4583712

IUPAC(4-tert-butylcyclohexyl) 2-(1-methylpiperidin-1-ium-1-yl)acetate
SMILESCC(C)(C)C1CCC(OC(=O)C[N+]2(C)CCCCC2)CC1
InChIInChI=1S/C18H34NO2/c1-18(2,3)15-8-10-16(11-9-15)21-17(20)14-19(4)12-6-5-7-13-19/h15-16H,5-14H2,1-4H3/q+1
InChIKeyRLKXIXDLHTWHEY-UHFFFAOYSA-N
MW296.47 g/mol
LogP3.77
Rot. Bonds3

About (4-tert-butylcyclohexyl) 2-(1-methylpiperidin-1-ium-1-yl)acetate

(4-tert-butylcyclohexyl) 2-(1-methylpiperidin-1-ium-1-yl)acetate (PubChem CID 4583712) has the molecular formula C18H34NO2+ and a molecular weight of 296.47 g/mol. Its IUPAC name is (4-tert-butylcyclohexyl) 2-(1-methylpiperidin-1-ium-1-yl)acetate.

Molecular Properties

Compound Name(4-tert-butylcyclohexyl) 2-(1-methylpiperidin-1-ium-1-yl)acetate
PubChem CID4583712
Molecular FormulaC18H34NO2+
Molecular Weight296.47 g/mol
Exact Mass296.26
IUPAC Name(4-tert-butylcyclohexyl) 2-(1-methylpiperidin-1-ium-1-yl)acetate
SMILESCC(C)(C)C1CCC(OC(=O)C[N+]2(C)CCCCC2)CC1
InChIInChI=1S/C18H34NO2/c1-18(2,3)15-8-10-16(11-9-15)21-17(20)14-19(4)12-6-5-7-13-19/h15-16H,5-14H2,1-4H3/q+1
InChIKeyRLKXIXDLHTWHEY-UHFFFAOYSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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 (4-tert-butylcyclohexyl) 2-(1-methylpiperidin-1-ium-1-yl)acetate?
The IUPAC name of (4-tert-butylcyclohexyl) 2-(1-methylpiperidin-1-ium-1-yl)acetate (CID 4583712) is (4-tert-butylcyclohexyl) 2-(1-methylpiperidin-1-ium-1-yl)acetate.
What is the SMILES notation for (4-tert-butylcyclohexyl) 2-(1-methylpiperidin-1-ium-1-yl)acetate?
The canonical SMILES for (4-tert-butylcyclohexyl) 2-(1-methylpiperidin-1-ium-1-yl)acetate is CC(C)(C)C1CCC(OC(=O)C[N+]2(C)CCCCC2)CC1.
What is the InChIKey of (4-tert-butylcyclohexyl) 2-(1-methylpiperidin-1-ium-1-yl)acetate?
The InChIKey is RLKXIXDLHTWHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34NO2/c1-18(2,3)15-8-10-16(11-9-15)21-17(20)14-19(4)12-6-5-7-13-19/h15-16H,5-14H2,1-4H3/q+1.
What are the key properties of (4-tert-butylcyclohexyl) 2-(1-methylpiperidin-1-ium-1-yl)acetate?
(4-tert-butylcyclohexyl) 2-(1-methylpiperidin-1-ium-1-yl)acetate has a molecular weight of 296.47 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylcyclohexyl) 2-(1-methylpiperidin-1-ium-1-yl)acetate is sourced from PubChem (CID 4583712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).