2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(dichloroamino)-3-methylbutanoate

C13H25Cl2N2O2+ — CID 45270573

IUPAC2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(dichloroamino)-3-methylbutanoate
SMILESCC(C)(CC(=O)OCC[N+]1(C)CCCCC1)N(Cl)Cl
InChIInChI=1S/C13H25Cl2N2O2/c1-13(2,16(14)15)11-12(18)19-10-9-17(3)7-5-4-6-8-17/h4-11H2,1-3H3/q+1
InChIKeyRYZGSXSGSNWSKB-UHFFFAOYSA-N
MW312.26 g/mol
LogP2.94
Rot. Bonds6

About 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(dichloroamino)-3-methylbutanoate

2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(dichloroamino)-3-methylbutanoate (PubChem CID 45270573) has the molecular formula C13H25Cl2N2O2+ and a molecular weight of 312.26 g/mol. Its IUPAC name is 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(dichloroamino)-3-methylbutanoate.

Molecular Properties

Compound Name2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(dichloroamino)-3-methylbutanoate
PubChem CID45270573
Molecular FormulaC13H25Cl2N2O2+
Molecular Weight312.26 g/mol
Exact Mass311.13
IUPAC Name2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(dichloroamino)-3-methylbutanoate
SMILESCC(C)(CC(=O)OCC[N+]1(C)CCCCC1)N(Cl)Cl
InChIInChI=1S/C13H25Cl2N2O2/c1-13(2,16(14)15)11-12(18)19-10-9-17(3)7-5-4-6-8-17/h4-11H2,1-3H3/q+1
InChIKeyRYZGSXSGSNWSKB-UHFFFAOYSA-N
XLogP2.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.26
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(dichloroamino)-3-methylbutanoate?
The IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(dichloroamino)-3-methylbutanoate (CID 45270573) is 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(dichloroamino)-3-methylbutanoate.
What is the SMILES notation for 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(dichloroamino)-3-methylbutanoate?
The canonical SMILES for 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(dichloroamino)-3-methylbutanoate is CC(C)(CC(=O)OCC[N+]1(C)CCCCC1)N(Cl)Cl.
What is the InChIKey of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(dichloroamino)-3-methylbutanoate?
The InChIKey is RYZGSXSGSNWSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25Cl2N2O2/c1-13(2,16(14)15)11-12(18)19-10-9-17(3)7-5-4-6-8-17/h4-11H2,1-3H3/q+1.
What are the key properties of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(dichloroamino)-3-methylbutanoate?
2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(dichloroamino)-3-methylbutanoate has a molecular weight of 312.26 g/mol, XLogP of 2.94, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(dichloroamino)-3-methylbutanoate is sourced from PubChem (CID 45270573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).