2-piperidin-1-ium-4-ylpropan-2-yl 3,5-ditert-butyl-2-hydroxybenzoate

C23H38NO3+ — CID 167316130

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 3,5-ditert-butyl-2-hydroxybenzoate
SMILESCC(C)(C)c1cc(C(=O)OC(C)(C)C2CC[NH2+]CC2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C23H37NO3/c1-21(2,3)16-13-17(19(25)18(14-16)22(4,5)6)20(26)27-23(7,8)15-9-11-24-12-10-15/h13-15,24-25H,9-12H2,1-8H3/p+1
InChIKeyRQXQKWMUHPFAAD-UHFFFAOYSA-O
MW376.56 g/mol
LogP3.90
Rot. Bonds3

About 2-piperidin-1-ium-4-ylpropan-2-yl 3,5-ditert-butyl-2-hydroxybenzoate

2-piperidin-1-ium-4-ylpropan-2-yl 3,5-ditert-butyl-2-hydroxybenzoate (PubChem CID 167316130) has the molecular formula C23H38NO3+ and a molecular weight of 376.56 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 3,5-ditert-butyl-2-hydroxybenzoate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 3,5-ditert-butyl-2-hydroxybenzoate
PubChem CID167316130
Molecular FormulaC23H38NO3+
Molecular Weight376.56 g/mol
Exact Mass376.28
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 3,5-ditert-butyl-2-hydroxybenzoate
SMILESCC(C)(C)c1cc(C(=O)OC(C)(C)C2CC[NH2+]CC2)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C23H37NO3/c1-21(2,3)16-13-17(19(25)18(14-16)22(4,5)6)20(26)27-23(7,8)15-9-11-24-12-10-15/h13-15,24-25H,9-12H2,1-8H3/p+1
InChIKeyRQXQKWMUHPFAAD-UHFFFAOYSA-O
XLogP3.90
TPSA63.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.56
LogP ≤ 53.90
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 3,5-ditert-butyl-2-hydroxybenzoate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 3,5-ditert-butyl-2-hydroxybenzoate (CID 167316130) is 2-piperidin-1-ium-4-ylpropan-2-yl 3,5-ditert-butyl-2-hydroxybenzoate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 3,5-ditert-butyl-2-hydroxybenzoate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 3,5-ditert-butyl-2-hydroxybenzoate is CC(C)(C)c1cc(C(=O)OC(C)(C)C2CC[NH2+]CC2)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 3,5-ditert-butyl-2-hydroxybenzoate?
The InChIKey is RQXQKWMUHPFAAD-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H37NO3/c1-21(2,3)16-13-17(19(25)18(14-16)22(4,5)6)20(26)27-23(7,8)15-9-11-24-12-10-15/h13-15,24-25H,9-12H2,1-8H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 3,5-ditert-butyl-2-hydroxybenzoate?
2-piperidin-1-ium-4-ylpropan-2-yl 3,5-ditert-butyl-2-hydroxybenzoate has a molecular weight of 376.56 g/mol, XLogP of 3.90, 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 3,5-ditert-butyl-2-hydroxybenzoate is sourced from PubChem (CID 167316130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).