2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(chloroamino)-3-methylbutanoate chloride

C13H26Cl2N2O2 — CID 46198673

IUPAC2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(chloroamino)-3-methylbutanoate chloride
SMILESCC(C)(CC(=O)OCC[N+]1(C)CCCCC1)NCl.[Cl-]
InChIInChI=1S/C13H26ClN2O2.ClH/c1-13(2,15-14)11-12(17)18-10-9-16(3)7-5-4-6-8-16;/h15H,4-11H2,1-3H3;1H/q+1;/p-1
InChIKeyROOGHAYNSNLPHN-UHFFFAOYSA-M
MW313.27 g/mol
LogP-0.92
Rot. Bonds6

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

2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(chloroamino)-3-methylbutanoate chloride (PubChem CID 46198673) has the molecular formula C13H26Cl2N2O2 and a molecular weight of 313.27 g/mol. Its IUPAC name is 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(chloroamino)-3-methylbutanoate chloride.

Molecular Properties

Compound Name2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(chloroamino)-3-methylbutanoate chloride
PubChem CID46198673
Molecular FormulaC13H26Cl2N2O2
Molecular Weight313.27 g/mol
Exact Mass312.14
IUPAC Name2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(chloroamino)-3-methylbutanoate chloride
SMILESCC(C)(CC(=O)OCC[N+]1(C)CCCCC1)NCl.[Cl-]
InChIInChI=1S/C13H26ClN2O2.ClH/c1-13(2,15-14)11-12(17)18-10-9-16(3)7-5-4-6-8-16;/h15H,4-11H2,1-3H3;1H/q+1;/p-1
InChIKeyROOGHAYNSNLPHN-UHFFFAOYSA-M
XLogP-0.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 5-0.92
H-Bond Donors ≤ 51
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-(chloroamino)-3-methylbutanoate chloride?
The IUPAC name of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(chloroamino)-3-methylbutanoate chloride (CID 46198673) is 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(chloroamino)-3-methylbutanoate chloride.
What is the SMILES notation for 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(chloroamino)-3-methylbutanoate chloride?
The canonical SMILES for 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(chloroamino)-3-methylbutanoate chloride is CC(C)(CC(=O)OCC[N+]1(C)CCCCC1)NCl.[Cl-].
What is the InChIKey of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(chloroamino)-3-methylbutanoate chloride?
The InChIKey is ROOGHAYNSNLPHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H26ClN2O2.ClH/c1-13(2,15-14)11-12(17)18-10-9-16(3)7-5-4-6-8-16;/h15H,4-11H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(chloroamino)-3-methylbutanoate chloride?
2-(1-methylpiperidin-1-ium-1-yl)ethyl 3-(chloroamino)-3-methylbutanoate chloride has a molecular weight of 313.27 g/mol, XLogP of -0.92, 6 rotatable bonds, 1 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-(chloroamino)-3-methylbutanoate chloride is sourced from PubChem (CID 46198673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).