4-octyl-5-piperidin-1-ium-4-yl-1,2-oxazol-3-one bromide

C16H29BrN2O2 — CID 11728117

IUPAC4-octyl-5-piperidin-1-ium-4-yl-1,2-oxazol-3-one bromide
SMILESCCCCCCCCc1c(C2CC[NH2+]CC2)o[nH]c1=O.[Br-]
InChIInChI=1S/C16H28N2O2.BrH/c1-2-3-4-5-6-7-8-14-15(20-18-16(14)19)13-9-11-17-12-10-13;/h13,17H,2-12H2,1H3,(H,18,19);1H
InChIKeyHLNIYHIUVAEKOZ-UHFFFAOYSA-N
MW361.32 g/mol
LogP-0.68
Rot. Bonds8

About 4-octyl-5-piperidin-1-ium-4-yl-1,2-oxazol-3-one bromide

4-octyl-5-piperidin-1-ium-4-yl-1,2-oxazol-3-one bromide (PubChem CID 11728117) has the molecular formula C16H29BrN2O2 and a molecular weight of 361.32 g/mol. Its IUPAC name is 4-octyl-5-piperidin-1-ium-4-yl-1,2-oxazol-3-one bromide.

Molecular Properties

Compound Name4-octyl-5-piperidin-1-ium-4-yl-1,2-oxazol-3-one bromide
PubChem CID11728117
Molecular FormulaC16H29BrN2O2
Molecular Weight361.32 g/mol
Exact Mass360.14
IUPAC Name4-octyl-5-piperidin-1-ium-4-yl-1,2-oxazol-3-one bromide
SMILESCCCCCCCCc1c(C2CC[NH2+]CC2)o[nH]c1=O.[Br-]
InChIInChI=1S/C16H28N2O2.BrH/c1-2-3-4-5-6-7-8-14-15(20-18-16(14)19)13-9-11-17-12-10-13;/h13,17H,2-12H2,1H3,(H,18,19);1H
InChIKeyHLNIYHIUVAEKOZ-UHFFFAOYSA-N
XLogP-0.68
TPSA62.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.32
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-octyl-5-piperidin-1-ium-4-yl-1,2-oxazol-3-one bromide?
The IUPAC name of 4-octyl-5-piperidin-1-ium-4-yl-1,2-oxazol-3-one bromide (CID 11728117) is 4-octyl-5-piperidin-1-ium-4-yl-1,2-oxazol-3-one bromide.
What is the SMILES notation for 4-octyl-5-piperidin-1-ium-4-yl-1,2-oxazol-3-one bromide?
The canonical SMILES for 4-octyl-5-piperidin-1-ium-4-yl-1,2-oxazol-3-one bromide is CCCCCCCCc1c(C2CC[NH2+]CC2)o[nH]c1=O.[Br-].
What is the InChIKey of 4-octyl-5-piperidin-1-ium-4-yl-1,2-oxazol-3-one bromide?
The InChIKey is HLNIYHIUVAEKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2.BrH/c1-2-3-4-5-6-7-8-14-15(20-18-16(14)19)13-9-11-17-12-10-13;/h13,17H,2-12H2,1H3,(H,18,19);1H.
What are the key properties of 4-octyl-5-piperidin-1-ium-4-yl-1,2-oxazol-3-one bromide?
4-octyl-5-piperidin-1-ium-4-yl-1,2-oxazol-3-one bromide has a molecular weight of 361.32 g/mol, XLogP of -0.68, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octyl-5-piperidin-1-ium-4-yl-1,2-oxazol-3-one bromide is sourced from PubChem (CID 11728117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).