2-piperidin-1-ium-4-ylpropan-2-yl 4-iodobenzoate

C15H21INO2+ — CID 154609820

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 4-iodobenzoate
SMILESCC(C)(OC(=O)c1ccc(I)cc1)C1CC[NH2+]CC1
InChIInChI=1S/C15H20INO2/c1-15(2,12-7-9-17-10-8-12)19-14(18)11-3-5-13(16)6-4-11/h3-6,12,17H,7-10H2,1-2H3/p+1
InChIKeyVXQGSNNXIDAXOF-UHFFFAOYSA-O
MW374.24 g/mol
LogP2.20
Rot. Bonds3

About 2-piperidin-1-ium-4-ylpropan-2-yl 4-iodobenzoate

2-piperidin-1-ium-4-ylpropan-2-yl 4-iodobenzoate (PubChem CID 154609820) has the molecular formula C15H21INO2+ and a molecular weight of 374.24 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 4-iodobenzoate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 4-iodobenzoate
PubChem CID154609820
Molecular FormulaC15H21INO2+
Molecular Weight374.24 g/mol
Exact Mass374.06
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 4-iodobenzoate
SMILESCC(C)(OC(=O)c1ccc(I)cc1)C1CC[NH2+]CC1
InChIInChI=1S/C15H20INO2/c1-15(2,12-7-9-17-10-8-12)19-14(18)11-3-5-13(16)6-4-11/h3-6,12,17H,7-10H2,1-2H3/p+1
InChIKeyVXQGSNNXIDAXOF-UHFFFAOYSA-O
XLogP2.20
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 4-iodobenzoate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 4-iodobenzoate (CID 154609820) is 2-piperidin-1-ium-4-ylpropan-2-yl 4-iodobenzoate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 4-iodobenzoate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 4-iodobenzoate is CC(C)(OC(=O)c1ccc(I)cc1)C1CC[NH2+]CC1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 4-iodobenzoate?
The InChIKey is VXQGSNNXIDAXOF-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H20INO2/c1-15(2,12-7-9-17-10-8-12)19-14(18)11-3-5-13(16)6-4-11/h3-6,12,17H,7-10H2,1-2H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 4-iodobenzoate?
2-piperidin-1-ium-4-ylpropan-2-yl 4-iodobenzoate has a molecular weight of 374.24 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-4-ylpropan-2-yl 4-iodobenzoate is sourced from PubChem (CID 154609820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).