methyl 2-(1-hexa-1,5-dien-3-ylpiperidin-1-ium-1-yl)acetate bromide

C14H24BrNO2 — CID 13153024

IUPACmethyl 2-(1-hexa-1,5-dien-3-ylpiperidin-1-ium-1-yl)acetate bromide
SMILESC=CCC(C=C)[N+]1(CC(=O)OC)CCCCC1.[Br-]
InChIInChI=1S/C14H24NO2.BrH/c1-4-9-13(5-2)15(12-14(16)17-3)10-7-6-8-11-15;/h4-5,13H,1-2,6-12H2,3H3;1H/q+1;/p-1
InChIKeyOTSINAYWVXPOLV-UHFFFAOYSA-M
MW318.26 g/mol
LogP-0.71
Rot. Bonds6

About methyl 2-(1-hexa-1,5-dien-3-ylpiperidin-1-ium-1-yl)acetate bromide

methyl 2-(1-hexa-1,5-dien-3-ylpiperidin-1-ium-1-yl)acetate bromide (PubChem CID 13153024) has the molecular formula C14H24BrNO2 and a molecular weight of 318.26 g/mol. Its IUPAC name is methyl 2-(1-hexa-1,5-dien-3-ylpiperidin-1-ium-1-yl)acetate bromide.

Molecular Properties

Compound Namemethyl 2-(1-hexa-1,5-dien-3-ylpiperidin-1-ium-1-yl)acetate bromide
PubChem CID13153024
Molecular FormulaC14H24BrNO2
Molecular Weight318.26 g/mol
Exact Mass317.10
IUPAC Namemethyl 2-(1-hexa-1,5-dien-3-ylpiperidin-1-ium-1-yl)acetate bromide
SMILESC=CCC(C=C)[N+]1(CC(=O)OC)CCCCC1.[Br-]
InChIInChI=1S/C14H24NO2.BrH/c1-4-9-13(5-2)15(12-14(16)17-3)10-7-6-8-11-15;/h4-5,13H,1-2,6-12H2,3H3;1H/q+1;/p-1
InChIKeyOTSINAYWVXPOLV-UHFFFAOYSA-M
XLogP-0.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 5-0.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-hexa-1,5-dien-3-ylpiperidin-1-ium-1-yl)acetate bromide?
The IUPAC name of methyl 2-(1-hexa-1,5-dien-3-ylpiperidin-1-ium-1-yl)acetate bromide (CID 13153024) is methyl 2-(1-hexa-1,5-dien-3-ylpiperidin-1-ium-1-yl)acetate bromide.
What is the SMILES notation for methyl 2-(1-hexa-1,5-dien-3-ylpiperidin-1-ium-1-yl)acetate bromide?
The canonical SMILES for methyl 2-(1-hexa-1,5-dien-3-ylpiperidin-1-ium-1-yl)acetate bromide is C=CCC(C=C)[N+]1(CC(=O)OC)CCCCC1.[Br-].
What is the InChIKey of methyl 2-(1-hexa-1,5-dien-3-ylpiperidin-1-ium-1-yl)acetate bromide?
The InChIKey is OTSINAYWVXPOLV-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H24NO2.BrH/c1-4-9-13(5-2)15(12-14(16)17-3)10-7-6-8-11-15;/h4-5,13H,1-2,6-12H2,3H3;1H/q+1;/p-1.
What are the key properties of methyl 2-(1-hexa-1,5-dien-3-ylpiperidin-1-ium-1-yl)acetate bromide?
methyl 2-(1-hexa-1,5-dien-3-ylpiperidin-1-ium-1-yl)acetate bromide has a molecular weight of 318.26 g/mol, XLogP of -0.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-hexa-1,5-dien-3-ylpiperidin-1-ium-1-yl)acetate bromide is sourced from PubChem (CID 13153024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).