sodium 4-[1-[(4-bromophenyl)methyl]piperidin-1-ium-1-yl]butanoate

C16H22BrNNaO2+ — CID 156686944

IUPACsodium 4-[1-[(4-bromophenyl)methyl]piperidin-1-ium-1-yl]butanoate
SMILESO=C([O-])CCC[N+]1(Cc2ccc(Br)cc2)CCCCC1.[Na+]
InChIInChI=1S/C16H22BrNO2.Na/c17-15-8-6-14(7-9-15)13-18(10-2-1-3-11-18)12-4-5-16(19)20;/h6-9H,1-5,10-13H2;/q;+1
InChIKeyJGNBRQDZMBBMLF-UHFFFAOYSA-N
MW363.25 g/mol
LogP-0.52
Rot. Bonds6

About sodium 4-[1-[(4-bromophenyl)methyl]piperidin-1-ium-1-yl]butanoate

sodium 4-[1-[(4-bromophenyl)methyl]piperidin-1-ium-1-yl]butanoate (PubChem CID 156686944) has the molecular formula C16H22BrNNaO2+ and a molecular weight of 363.25 g/mol. Its IUPAC name is sodium 4-[1-[(4-bromophenyl)methyl]piperidin-1-ium-1-yl]butanoate.

Molecular Properties

Compound Namesodium 4-[1-[(4-bromophenyl)methyl]piperidin-1-ium-1-yl]butanoate
PubChem CID156686944
Molecular FormulaC16H22BrNNaO2+
Molecular Weight363.25 g/mol
Exact Mass362.07
IUPAC Namesodium 4-[1-[(4-bromophenyl)methyl]piperidin-1-ium-1-yl]butanoate
SMILESO=C([O-])CCC[N+]1(Cc2ccc(Br)cc2)CCCCC1.[Na+]
InChIInChI=1S/C16H22BrNO2.Na/c17-15-8-6-14(7-9-15)13-18(10-2-1-3-11-18)12-4-5-16(19)20;/h6-9H,1-5,10-13H2;/q;+1
InChIKeyJGNBRQDZMBBMLF-UHFFFAOYSA-N
XLogP-0.52
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.25
LogP ≤ 5-0.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[1-[(4-bromophenyl)methyl]piperidin-1-ium-1-yl]butanoate?
The IUPAC name of sodium 4-[1-[(4-bromophenyl)methyl]piperidin-1-ium-1-yl]butanoate (CID 156686944) is sodium 4-[1-[(4-bromophenyl)methyl]piperidin-1-ium-1-yl]butanoate.
What is the SMILES notation for sodium 4-[1-[(4-bromophenyl)methyl]piperidin-1-ium-1-yl]butanoate?
The canonical SMILES for sodium 4-[1-[(4-bromophenyl)methyl]piperidin-1-ium-1-yl]butanoate is O=C([O-])CCC[N+]1(Cc2ccc(Br)cc2)CCCCC1.[Na+].
What is the InChIKey of sodium 4-[1-[(4-bromophenyl)methyl]piperidin-1-ium-1-yl]butanoate?
The InChIKey is JGNBRQDZMBBMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2.Na/c17-15-8-6-14(7-9-15)13-18(10-2-1-3-11-18)12-4-5-16(19)20;/h6-9H,1-5,10-13H2;/q;+1.
What are the key properties of sodium 4-[1-[(4-bromophenyl)methyl]piperidin-1-ium-1-yl]butanoate?
sodium 4-[1-[(4-bromophenyl)methyl]piperidin-1-ium-1-yl]butanoate has a molecular weight of 363.25 g/mol, XLogP of -0.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[1-[(4-bromophenyl)methyl]piperidin-1-ium-1-yl]butanoate is sourced from PubChem (CID 156686944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).