2-piperidin-1-ium-4-ylpropan-2-yl 2,2-bis(2-iodopropanoyloxymethyl)butanoate

C20H34I2NO6+ — CID 162508134

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 2,2-bis(2-iodopropanoyloxymethyl)butanoate
SMILESCCC(COC(=O)C(C)I)(COC(=O)C(C)I)C(=O)OC(C)(C)C1CC[NH2+]CC1
InChIInChI=1S/C20H33I2NO6/c1-6-20(11-27-16(24)13(2)21,12-28-17(25)14(3)22)18(26)29-19(4,5)15-7-9-23-10-8-15/h13-15,23H,6-12H2,1-5H3/p+1
InChIKeyPIALIMJPTICEMB-UHFFFAOYSA-O
MW638.30 g/mol
LogP2.41
Rot. Bonds10

About 2-piperidin-1-ium-4-ylpropan-2-yl 2,2-bis(2-iodopropanoyloxymethyl)butanoate

2-piperidin-1-ium-4-ylpropan-2-yl 2,2-bis(2-iodopropanoyloxymethyl)butanoate (PubChem CID 162508134) has the molecular formula C20H34I2NO6+ and a molecular weight of 638.30 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 2,2-bis(2-iodopropanoyloxymethyl)butanoate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 2,2-bis(2-iodopropanoyloxymethyl)butanoate
PubChem CID162508134
Molecular FormulaC20H34I2NO6+
Molecular Weight638.30 g/mol
Exact Mass638.05
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 2,2-bis(2-iodopropanoyloxymethyl)butanoate
SMILESCCC(COC(=O)C(C)I)(COC(=O)C(C)I)C(=O)OC(C)(C)C1CC[NH2+]CC1
InChIInChI=1S/C20H33I2NO6/c1-6-20(11-27-16(24)13(2)21,12-28-17(25)14(3)22)18(26)29-19(4,5)15-7-9-23-10-8-15/h13-15,23H,6-12H2,1-5H3/p+1
InChIKeyPIALIMJPTICEMB-UHFFFAOYSA-O
XLogP2.41
TPSA95.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.30
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2,2-bis(2-iodopropanoyloxymethyl)butanoate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2,2-bis(2-iodopropanoyloxymethyl)butanoate (CID 162508134) is 2-piperidin-1-ium-4-ylpropan-2-yl 2,2-bis(2-iodopropanoyloxymethyl)butanoate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 2,2-bis(2-iodopropanoyloxymethyl)butanoate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 2,2-bis(2-iodopropanoyloxymethyl)butanoate is CCC(COC(=O)C(C)I)(COC(=O)C(C)I)C(=O)OC(C)(C)C1CC[NH2+]CC1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 2,2-bis(2-iodopropanoyloxymethyl)butanoate?
The InChIKey is PIALIMJPTICEMB-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H33I2NO6/c1-6-20(11-27-16(24)13(2)21,12-28-17(25)14(3)22)18(26)29-19(4,5)15-7-9-23-10-8-15/h13-15,23H,6-12H2,1-5H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 2,2-bis(2-iodopropanoyloxymethyl)butanoate?
2-piperidin-1-ium-4-ylpropan-2-yl 2,2-bis(2-iodopropanoyloxymethyl)butanoate has a molecular weight of 638.30 g/mol, XLogP of 2.41, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-4-ylpropan-2-yl 2,2-bis(2-iodopropanoyloxymethyl)butanoate is sourced from PubChem (CID 162508134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).