octyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride

C26H42ClNO2 — CID 6444866

IUPACoctyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCCCCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2)CCCCC1.[Cl-]
InChIInChI=1S/C26H42NO2.ClH/c1-3-4-5-6-7-14-21-29-26(28)23-27(18-12-9-13-19-27)20-17-24(2)22-25-15-10-8-11-16-25;/h8,10-11,15-17H,3-7,9,12-14,18-23H2,1-2H3;1H/q+1;/p-1/b24-17+;
InChIKeyZLVRJNRTUHONLS-HRKWZSCTSA-M
MW436.08 g/mol
LogP3.08
Rot. Bonds13

About octyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride

octyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (PubChem CID 6444866) has the molecular formula C26H42ClNO2 and a molecular weight of 436.08 g/mol. Its IUPAC name is octyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.

Molecular Properties

Compound Nameoctyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
PubChem CID6444866
Molecular FormulaC26H42ClNO2
Molecular Weight436.08 g/mol
Exact Mass435.29
IUPAC Nameoctyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCCCCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2)CCCCC1.[Cl-]
InChIInChI=1S/C26H42NO2.ClH/c1-3-4-5-6-7-14-21-29-26(28)23-27(18-12-9-13-19-27)20-17-24(2)22-25-15-10-8-11-16-25;/h8,10-11,15-17H,3-7,9,12-14,18-23H2,1-2H3;1H/q+1;/p-1/b24-17+;
InChIKeyZLVRJNRTUHONLS-HRKWZSCTSA-M
XLogP3.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.08
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 octyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The IUPAC name of octyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (CID 6444866) is octyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.
What is the SMILES notation for octyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The canonical SMILES for octyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride is CCCCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2)CCCCC1.[Cl-].
What is the InChIKey of octyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The InChIKey is ZLVRJNRTUHONLS-HRKWZSCTSA-M. The full InChI is InChI=1S/C26H42NO2.ClH/c1-3-4-5-6-7-14-21-29-26(28)23-27(18-12-9-13-19-27)20-17-24(2)22-25-15-10-8-11-16-25;/h8,10-11,15-17H,3-7,9,12-14,18-23H2,1-2H3;1H/q+1;/p-1/b24-17+;.
What are the key properties of octyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
octyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride has a molecular weight of 436.08 g/mol, XLogP of 3.08, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride is sourced from PubChem (CID 6444866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).