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

C23H35Cl2NO2 — CID 6446589

IUPACpentyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2Cl)CCCCC1.[Cl-]
InChIInChI=1S/C23H35ClNO2.ClH/c1-3-4-10-17-27-23(26)19-25(14-8-5-9-15-25)16-13-20(2)18-21-11-6-7-12-22(21)24;/h6-7,11-13H,3-5,8-10,14-19H2,1-2H3;1H/q+1;/p-1/b20-13+;
InChIKeyVNPHRHYMIQHUIH-UNUAAEKOSA-M
MW428.44 g/mol
LogP2.57
Rot. Bonds10

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

pentyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (PubChem CID 6446589) has the molecular formula C23H35Cl2NO2 and a molecular weight of 428.44 g/mol. Its IUPAC name is pentyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.

Molecular Properties

Compound Namepentyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
PubChem CID6446589
Molecular FormulaC23H35Cl2NO2
Molecular Weight428.44 g/mol
Exact Mass427.20
IUPAC Namepentyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2Cl)CCCCC1.[Cl-]
InChIInChI=1S/C23H35ClNO2.ClH/c1-3-4-10-17-27-23(26)19-25(14-8-5-9-15-25)16-13-20(2)18-21-11-6-7-12-22(21)24;/h6-7,11-13H,3-5,8-10,14-19H2,1-2H3;1H/q+1;/p-1/b20-13+;
InChIKeyVNPHRHYMIQHUIH-UNUAAEKOSA-M
XLogP2.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.57
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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Related Compounds

heptyl 2-[1-[(Z)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
CID 20840535
butyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate
CID 6446606
pentyl 2-[1-[(Z)-3-methyl-4-[4-[4-[(Z)-2-methyl-4-[1-(2-oxo-2-pentoxyethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate dichloride
CID 24842818
butyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate
CID 6444861
heptyl 2-[1-[(Z)-4-[4-[4-[(Z)-4-[1-(2-heptoxy-2-oxoethyl)piperidin-1-ium-1-yl]-2-methylbut-2-enyl]phenyl]phenyl]-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate dichloride
CID 24842810
octyl 2-[1-[(E)-3-methyl-4-[4-[4-[(E)-2-methyl-4-[1-(2-octoxy-2-oxoethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate
CID 6446238
hexyl 2-[1-[(Z)-4-[4-[4-[(Z)-4-[1-(2-hexoxy-2-oxoethyl)piperidin-1-ium-1-yl]-2-methylbut-2-enyl]phenyl]phenyl]-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate
CID 24842813
decyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate
CID 6446359
propyl 2-[1-[(Z)-3-methyl-4-[4-[4-[(Z)-2-methyl-4-[1-(2-oxo-2-propoxyethyl)piperidin-1-ium-1-yl]but-2-enyl]phenyl]phenyl]but-2-enyl]piperidin-1-ium-1-yl]acetate
CID 24842821
decyl 2-[1-[(Z)-3-chloro-4-(4-methoxyphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate
CID 6912225
ethyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride
CID 6445944
pentyl 4-[[2-(2-chlorophenyl)acetyl]amino]butanoate
CID 141143852

Frequently Asked Questions

What is the IUPAC name of pentyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The IUPAC name of pentyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (CID 6446589) is pentyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.
What is the SMILES notation for pentyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The canonical SMILES for pentyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride is CCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2Cl)CCCCC1.[Cl-].
What is the InChIKey of pentyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The InChIKey is VNPHRHYMIQHUIH-UNUAAEKOSA-M. The full InChI is InChI=1S/C23H35ClNO2.ClH/c1-3-4-10-17-27-23(26)19-25(14-8-5-9-15-25)16-13-20(2)18-21-11-6-7-12-22(21)24;/h6-7,11-13H,3-5,8-10,14-19H2,1-2H3;1H/q+1;/p-1/b20-13+;.
What are the key properties of pentyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
pentyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride has a molecular weight of 428.44 g/mol, XLogP of 2.57, 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)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride is sourced from PubChem (CID 6446589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).