2-piperidin-1-ium-4-ylpropan-2-yl 8-bromooctanoate

C16H31BrNO2+ — CID 167315242

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 8-bromooctanoate
SMILESCC(C)(OC(=O)CCCCCCCBr)C1CC[NH2+]CC1
InChIInChI=1S/C16H30BrNO2/c1-16(2,14-9-12-18-13-10-14)20-15(19)8-6-4-3-5-7-11-17/h14,18H,3-13H2,1-2H3/p+1
InChIKeyVTNHREXTAUMQQT-UHFFFAOYSA-O
MW349.33 g/mol
LogP3.02
Rot. Bonds9

About 2-piperidin-1-ium-4-ylpropan-2-yl 8-bromooctanoate

2-piperidin-1-ium-4-ylpropan-2-yl 8-bromooctanoate (PubChem CID 167315242) has the molecular formula C16H31BrNO2+ and a molecular weight of 349.33 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 8-bromooctanoate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 8-bromooctanoate
PubChem CID167315242
Molecular FormulaC16H31BrNO2+
Molecular Weight349.33 g/mol
Exact Mass348.15
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 8-bromooctanoate
SMILESCC(C)(OC(=O)CCCCCCCBr)C1CC[NH2+]CC1
InChIInChI=1S/C16H30BrNO2/c1-16(2,14-9-12-18-13-10-14)20-15(19)8-6-4-3-5-7-11-17/h14,18H,3-13H2,1-2H3/p+1
InChIKeyVTNHREXTAUMQQT-UHFFFAOYSA-O
XLogP3.02
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-piperidin-1-ium-4-ylpropan-2-yl 5-chloropentanoate
CID 167315279
2-piperidin-4-ylpropan-2-yl 6-bromohexanoate
CID 155605241
2-piperidin-1-ium-4-ylpropan-2-yl butanoate
CID 167316100
2-piperidin-1-ium-4-ylpropan-2-yl 3-[3-oxo-3-(2-piperidin-1-ium-4-ylpropan-2-yloxy)propyl]sulfanylpropanoate
CID 167315041
2-piperidin-1-ium-4-ylpropan-2-yl 2-iodoacetate
CID 162508102
2-piperidin-1-ium-4-ylpropan-2-yl 3-cyclohexylpropanoate
CID 167315003
2-piperidin-1-ium-4-ylpropan-2-yl 2-(carbamoylamino)acetate
CID 167314662
1-O-tert-butyl 12-O-(2-piperidin-4-ylpropan-2-yl) dodecanedioate
CID 155075819
2-piperidin-1-ium-4-ylpropan-2-yl 4-(4-chlorophenyl)-4-oxobutanoate
CID 167315647
2-(azetidin-1-ium-3-yl)propan-2-yl octadecanoate
CID 167316266
2-piperidin-1-ium-4-ylpropan-2-yl 3-methylpentanoate
CID 167315018
2-piperidin-4-ylpropan-2-yl heptanoate
CID 155075502

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 8-bromooctanoate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 8-bromooctanoate (CID 167315242) is 2-piperidin-1-ium-4-ylpropan-2-yl 8-bromooctanoate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 8-bromooctanoate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 8-bromooctanoate is CC(C)(OC(=O)CCCCCCCBr)C1CC[NH2+]CC1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 8-bromooctanoate?
The InChIKey is VTNHREXTAUMQQT-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H30BrNO2/c1-16(2,14-9-12-18-13-10-14)20-15(19)8-6-4-3-5-7-11-17/h14,18H,3-13H2,1-2H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 8-bromooctanoate?
2-piperidin-1-ium-4-ylpropan-2-yl 8-bromooctanoate has a molecular weight of 349.33 g/mol, XLogP of 3.02, 9 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 8-bromooctanoate is sourced from PubChem (CID 167315242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).