ethyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride

C21H32ClNO2 — CID 6445944

IUPACethyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccc(C)cc2)CCCCC1.[Cl-]
InChIInChI=1S/C21H32NO2.ClH/c1-4-24-21(23)17-22(13-6-5-7-14-22)15-12-19(3)16-20-10-8-18(2)9-11-20;/h8-12H,4-7,13-17H2,1-3H3;1H/q+1;/p-1/b19-12+;
InChIKeySLPLUTBNVSMEMA-NNTHFVATSA-M
MW365.95 g/mol
LogP1.05
Rot. Bonds7

About ethyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride

ethyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride (PubChem CID 6445944) has the molecular formula C21H32ClNO2 and a molecular weight of 365.95 g/mol. Its IUPAC name is ethyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride.

Molecular Properties

Compound Nameethyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride
PubChem CID6445944
Molecular FormulaC21H32ClNO2
Molecular Weight365.95 g/mol
Exact Mass365.21
IUPAC Nameethyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccc(C)cc2)CCCCC1.[Cl-]
InChIInChI=1S/C21H32NO2.ClH/c1-4-24-21(23)17-22(13-6-5-7-14-22)15-12-19(3)16-20-10-8-18(2)9-11-20;/h8-12H,4-7,13-17H2,1-3H3;1H/q+1;/p-1/b19-12+;
InChIKeySLPLUTBNVSMEMA-NNTHFVATSA-M
XLogP1.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.95
LogP ≤ 51.05
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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Related Compounds

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
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
methyl 2-[1-[(E)-4-[4-[4-[(E)-4-[1-(2-methoxy-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 6446223
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
butyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate
CID 6444861
methyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
CID 6444854
pentyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
CID 6446589
1,1-bis[(Z)-3-chloro-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium chloride
CID 6445386
ethyl 4-cycloheptylidene-5-(4-methylphenyl)pentanoate
CID 10380946
ethyl 4-[2-(4-methylphenyl)acetyl]benzoate
CID 15182973

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The IUPAC name of ethyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride (CID 6445944) is ethyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride.
What is the SMILES notation for ethyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The canonical SMILES for ethyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride is CCOC(=O)C[N+]1(C/C=C(\C)Cc2ccc(C)cc2)CCCCC1.[Cl-].
What is the InChIKey of ethyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The InChIKey is SLPLUTBNVSMEMA-NNTHFVATSA-M. The full InChI is InChI=1S/C21H32NO2.ClH/c1-4-24-21(23)17-22(13-6-5-7-14-22)15-12-19(3)16-20-10-8-18(2)9-11-20;/h8-12H,4-7,13-17H2,1-3H3;1H/q+1;/p-1/b19-12+;.
What are the key properties of ethyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
ethyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride has a molecular weight of 365.95 g/mol, XLogP of 1.05, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride is sourced from PubChem (CID 6445944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).