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

C23H36ClNO2 — CID 6444862

IUPACpentyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2)CCCCC1.[Cl-]
InChIInChI=1S/C23H36NO2.ClH/c1-3-4-11-18-26-23(25)20-24(15-9-6-10-16-24)17-14-21(2)19-22-12-7-5-8-13-22;/h5,7-8,12-14H,3-4,6,9-11,15-20H2,1-2H3;1H/q+1;/p-1/b21-14+;
InChIKeyHNEARWWQZBUUGT-UNLLECTCSA-M
MW394.00 g/mol
LogP1.91
Rot. Bonds10

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

pentyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (PubChem CID 6444862) has the molecular formula C23H36ClNO2 and a molecular weight of 394.00 g/mol. Its IUPAC name is pentyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.

Molecular Properties

Compound Namepentyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
PubChem CID6444862
Molecular FormulaC23H36ClNO2
Molecular Weight394.00 g/mol
Exact Mass393.24
IUPAC Namepentyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2)CCCCC1.[Cl-]
InChIInChI=1S/C23H36NO2.ClH/c1-3-4-11-18-26-23(25)20-24(15-9-6-10-16-24)17-14-21(2)19-22-12-7-5-8-13-22;/h5,7-8,12-14H,3-4,6,9-11,15-20H2,1-2H3;1H/q+1;/p-1/b21-14+;
InChIKeyHNEARWWQZBUUGT-UNLLECTCSA-M
XLogP1.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.00
LogP ≤ 51.91
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 pentyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The IUPAC name of pentyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (CID 6444862) is pentyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.
What is the SMILES notation for pentyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The canonical SMILES for pentyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride is CCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2)CCCCC1.[Cl-].
What is the InChIKey of pentyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The InChIKey is HNEARWWQZBUUGT-UNLLECTCSA-M. The full InChI is InChI=1S/C23H36NO2.ClH/c1-3-4-11-18-26-23(25)20-24(15-9-6-10-16-24)17-14-21(2)19-22-12-7-5-8-13-22;/h5,7-8,12-14H,3-4,6,9-11,15-20H2,1-2H3;1H/q+1;/p-1/b21-14+;.
What are the key properties of pentyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
pentyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride has a molecular weight of 394.00 g/mol, XLogP of 1.91, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride is sourced from PubChem (CID 6444862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).