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

C25H39Cl2NO2 — CID 20840535

IUPACheptyl 2-[1-[(Z)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCCCCCCCOC(=O)C[N+]1(C/C=C(/C)Cc2ccccc2Cl)CCCCC1.[Cl-]
InChIInChI=1S/C25H39ClNO2.ClH/c1-3-4-5-6-12-19-29-25(28)21-27(16-10-7-11-17-27)18-15-22(2)20-23-13-8-9-14-24(23)26;/h8-9,13-15H,3-7,10-12,16-21H2,1-2H3;1H/q+1;/p-1/b22-15-;
InChIKeyPDRXYQLQCFBWEJ-YNYSCKANSA-M
MW456.50 g/mol
LogP3.35
Rot. Bonds12

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

heptyl 2-[1-[(Z)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (PubChem CID 20840535) has the molecular formula C25H39Cl2NO2 and a molecular weight of 456.50 g/mol. Its IUPAC name is heptyl 2-[1-[(Z)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.

Molecular Properties

Compound Nameheptyl 2-[1-[(Z)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
PubChem CID20840535
Molecular FormulaC25H39Cl2NO2
Molecular Weight456.50 g/mol
Exact Mass455.24
IUPAC Nameheptyl 2-[1-[(Z)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCCCCCCCOC(=O)C[N+]1(C/C=C(/C)Cc2ccccc2Cl)CCCCC1.[Cl-]
InChIInChI=1S/C25H39ClNO2.ClH/c1-3-4-5-6-12-19-29-25(28)21-27(16-10-7-11-17-27)18-15-22(2)20-23-13-8-9-14-24(23)26;/h8-9,13-15H,3-7,10-12,16-21H2,1-2H3;1H/q+1;/p-1/b22-15-;
InChIKeyPDRXYQLQCFBWEJ-YNYSCKANSA-M
XLogP3.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.35
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

pentyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
CID 6446589
butyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate
CID 6446606
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
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
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
butyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate
CID 6444861
decyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate
CID 6446359
decyl 2-[1-[(Z)-3-chloro-4-(4-methoxyphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate
CID 6912225
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
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 heptyl 2-[1-[(Z)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The IUPAC name of heptyl 2-[1-[(Z)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (CID 20840535) is heptyl 2-[1-[(Z)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.
What is the SMILES notation for heptyl 2-[1-[(Z)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The canonical SMILES for heptyl 2-[1-[(Z)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride is CCCCCCCOC(=O)C[N+]1(C/C=C(/C)Cc2ccccc2Cl)CCCCC1.[Cl-].
What is the InChIKey of heptyl 2-[1-[(Z)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The InChIKey is PDRXYQLQCFBWEJ-YNYSCKANSA-M. The full InChI is InChI=1S/C25H39ClNO2.ClH/c1-3-4-5-6-12-19-29-25(28)21-27(16-10-7-11-17-27)18-15-22(2)20-23-13-8-9-14-24(23)26;/h8-9,13-15H,3-7,10-12,16-21H2,1-2H3;1H/q+1;/p-1/b22-15-;.
What are the key properties of heptyl 2-[1-[(Z)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
heptyl 2-[1-[(Z)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride has a molecular weight of 456.50 g/mol, XLogP of 3.35, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[1-[(Z)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride is sourced from PubChem (CID 20840535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).