2-[1-(iodomethyl)piperidin-1-ium-1-yl]ethyl 3-(dichloroamino)-3-methylbutanoate

C13H24Cl2IN2O2+ — CID 118321956

IUPAC2-[1-(iodomethyl)piperidin-1-ium-1-yl]ethyl 3-(dichloroamino)-3-methylbutanoate
SMILESCC(C)(CC(=O)OCC[N+]1(CI)CCCCC1)N(Cl)Cl
InChIInChI=1S/C13H24Cl2IN2O2/c1-13(2,17(14)15)10-12(19)20-9-8-18(11-16)6-4-3-5-7-18/h3-11H2,1-2H3/q+1
InChIKeyATJJSDGCGGXFCH-UHFFFAOYSA-N
MW438.16 g/mol
LogP3.70
Rot. Bonds7

About 2-[1-(iodomethyl)piperidin-1-ium-1-yl]ethyl 3-(dichloroamino)-3-methylbutanoate

2-[1-(iodomethyl)piperidin-1-ium-1-yl]ethyl 3-(dichloroamino)-3-methylbutanoate (PubChem CID 118321956) has the molecular formula C13H24Cl2IN2O2+ and a molecular weight of 438.16 g/mol. Its IUPAC name is 2-[1-(iodomethyl)piperidin-1-ium-1-yl]ethyl 3-(dichloroamino)-3-methylbutanoate.

Molecular Properties

Compound Name2-[1-(iodomethyl)piperidin-1-ium-1-yl]ethyl 3-(dichloroamino)-3-methylbutanoate
PubChem CID118321956
Molecular FormulaC13H24Cl2IN2O2+
Molecular Weight438.16 g/mol
Exact Mass437.03
IUPAC Name2-[1-(iodomethyl)piperidin-1-ium-1-yl]ethyl 3-(dichloroamino)-3-methylbutanoate
SMILESCC(C)(CC(=O)OCC[N+]1(CI)CCCCC1)N(Cl)Cl
InChIInChI=1S/C13H24Cl2IN2O2/c1-13(2,17(14)15)10-12(19)20-9-8-18(11-16)6-4-3-5-7-18/h3-11H2,1-2H3/q+1
InChIKeyATJJSDGCGGXFCH-UHFFFAOYSA-N
XLogP3.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.16
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'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-(iodomethyl)piperidin-1-ium-1-yl]ethyl 3-(dichloroamino)-3-methylbutanoate?
The IUPAC name of 2-[1-(iodomethyl)piperidin-1-ium-1-yl]ethyl 3-(dichloroamino)-3-methylbutanoate (CID 118321956) is 2-[1-(iodomethyl)piperidin-1-ium-1-yl]ethyl 3-(dichloroamino)-3-methylbutanoate.
What is the SMILES notation for 2-[1-(iodomethyl)piperidin-1-ium-1-yl]ethyl 3-(dichloroamino)-3-methylbutanoate?
The canonical SMILES for 2-[1-(iodomethyl)piperidin-1-ium-1-yl]ethyl 3-(dichloroamino)-3-methylbutanoate is CC(C)(CC(=O)OCC[N+]1(CI)CCCCC1)N(Cl)Cl.
What is the InChIKey of 2-[1-(iodomethyl)piperidin-1-ium-1-yl]ethyl 3-(dichloroamino)-3-methylbutanoate?
The InChIKey is ATJJSDGCGGXFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24Cl2IN2O2/c1-13(2,17(14)15)10-12(19)20-9-8-18(11-16)6-4-3-5-7-18/h3-11H2,1-2H3/q+1.
What are the key properties of 2-[1-(iodomethyl)piperidin-1-ium-1-yl]ethyl 3-(dichloroamino)-3-methylbutanoate?
2-[1-(iodomethyl)piperidin-1-ium-1-yl]ethyl 3-(dichloroamino)-3-methylbutanoate has a molecular weight of 438.16 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(iodomethyl)piperidin-1-ium-1-yl]ethyl 3-(dichloroamino)-3-methylbutanoate is sourced from PubChem (CID 118321956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).