(5-methyl-2-propan-2-ylcyclohexyl) 2-(1-methylpiperidin-1-ium-1-yl)acetate chloride

C18H34ClNO2 — CID 24842833

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-(1-methylpiperidin-1-ium-1-yl)acetate chloride
SMILESCC1CCC(C(C)C)C(OC(=O)C[N+]2(C)CCCCC2)C1.[Cl-]
InChIInChI=1S/C18H34NO2.ClH/c1-14(2)16-9-8-15(3)12-17(16)21-18(20)13-19(4)10-6-5-7-11-19;/h14-17H,5-13H2,1-4H3;1H/q+1;/p-1
InChIKeyGSUJKRFVGFUMAU-UHFFFAOYSA-M
MW331.93 g/mol
LogP0.62
Rot. Bonds4

About (5-methyl-2-propan-2-ylcyclohexyl) 2-(1-methylpiperidin-1-ium-1-yl)acetate chloride

(5-methyl-2-propan-2-ylcyclohexyl) 2-(1-methylpiperidin-1-ium-1-yl)acetate chloride (PubChem CID 24842833) has the molecular formula C18H34ClNO2 and a molecular weight of 331.93 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-(1-methylpiperidin-1-ium-1-yl)acetate chloride.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(1-methylpiperidin-1-ium-1-yl)acetate chloride
PubChem CID24842833
Molecular FormulaC18H34ClNO2
Molecular Weight331.93 g/mol
Exact Mass331.23
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(1-methylpiperidin-1-ium-1-yl)acetate chloride
SMILESCC1CCC(C(C)C)C(OC(=O)C[N+]2(C)CCCCC2)C1.[Cl-]
InChIInChI=1S/C18H34NO2.ClH/c1-14(2)16-9-8-15(3)12-17(16)21-18(20)13-19(4)10-6-5-7-11-19;/h14-17H,5-13H2,1-4H3;1H/q+1;/p-1
InChIKeyGSUJKRFVGFUMAU-UHFFFAOYSA-M
XLogP0.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.93
LogP ≤ 50.62
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 (5-methyl-2-propan-2-ylcyclohexyl) 2-(1-methylpiperidin-1-ium-1-yl)acetate chloride?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(1-methylpiperidin-1-ium-1-yl)acetate chloride (CID 24842833) is (5-methyl-2-propan-2-ylcyclohexyl) 2-(1-methylpiperidin-1-ium-1-yl)acetate chloride.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-(1-methylpiperidin-1-ium-1-yl)acetate chloride?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-(1-methylpiperidin-1-ium-1-yl)acetate chloride is CC1CCC(C(C)C)C(OC(=O)C[N+]2(C)CCCCC2)C1.[Cl-].
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-(1-methylpiperidin-1-ium-1-yl)acetate chloride?
The InChIKey is GSUJKRFVGFUMAU-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H34NO2.ClH/c1-14(2)16-9-8-15(3)12-17(16)21-18(20)13-19(4)10-6-5-7-11-19;/h14-17H,5-13H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-(1-methylpiperidin-1-ium-1-yl)acetate chloride?
(5-methyl-2-propan-2-ylcyclohexyl) 2-(1-methylpiperidin-1-ium-1-yl)acetate chloride has a molecular weight of 331.93 g/mol, XLogP of 0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-(1-methylpiperidin-1-ium-1-yl)acetate chloride is sourced from PubChem (CID 24842833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).