2-piperidin-1-ium-4-ylpropan-2-yl 2,4,6-tribromo-3-hydroxybenzoate

C15H19Br3NO3+ — CID 167315135

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 2,4,6-tribromo-3-hydroxybenzoate
SMILESCC(C)(OC(=O)c1c(Br)cc(Br)c(O)c1Br)C1CC[NH2+]CC1
InChIInChI=1S/C15H18Br3NO3/c1-15(2,8-3-5-19-6-4-8)22-14(21)11-9(16)7-10(17)13(20)12(11)18/h7-8,19-20H,3-6H2,1-2H3/p+1
InChIKeyZHEKVTCKDFSGRQ-UHFFFAOYSA-O
MW501.03 g/mol
LogP3.59
Rot. Bonds3

About 2-piperidin-1-ium-4-ylpropan-2-yl 2,4,6-tribromo-3-hydroxybenzoate

2-piperidin-1-ium-4-ylpropan-2-yl 2,4,6-tribromo-3-hydroxybenzoate (PubChem CID 167315135) has the molecular formula C15H19Br3NO3+ and a molecular weight of 501.03 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 2,4,6-tribromo-3-hydroxybenzoate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 2,4,6-tribromo-3-hydroxybenzoate
PubChem CID167315135
Molecular FormulaC15H19Br3NO3+
Molecular Weight501.03 g/mol
Exact Mass497.89
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 2,4,6-tribromo-3-hydroxybenzoate
SMILESCC(C)(OC(=O)c1c(Br)cc(Br)c(O)c1Br)C1CC[NH2+]CC1
InChIInChI=1S/C15H18Br3NO3/c1-15(2,8-3-5-19-6-4-8)22-14(21)11-9(16)7-10(17)13(20)12(11)18/h7-8,19-20H,3-6H2,1-2H3/p+1
InChIKeyZHEKVTCKDFSGRQ-UHFFFAOYSA-O
XLogP3.59
TPSA63.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.03
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2,4,6-tribromo-3-hydroxybenzoate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2,4,6-tribromo-3-hydroxybenzoate (CID 167315135) is 2-piperidin-1-ium-4-ylpropan-2-yl 2,4,6-tribromo-3-hydroxybenzoate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 2,4,6-tribromo-3-hydroxybenzoate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 2,4,6-tribromo-3-hydroxybenzoate is CC(C)(OC(=O)c1c(Br)cc(Br)c(O)c1Br)C1CC[NH2+]CC1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 2,4,6-tribromo-3-hydroxybenzoate?
The InChIKey is ZHEKVTCKDFSGRQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H18Br3NO3/c1-15(2,8-3-5-19-6-4-8)22-14(21)11-9(16)7-10(17)13(20)12(11)18/h7-8,19-20H,3-6H2,1-2H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 2,4,6-tribromo-3-hydroxybenzoate?
2-piperidin-1-ium-4-ylpropan-2-yl 2,4,6-tribromo-3-hydroxybenzoate has a molecular weight of 501.03 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-4-ylpropan-2-yl 2,4,6-tribromo-3-hydroxybenzoate is sourced from PubChem (CID 167315135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).