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

C25H40ClNO2 — CID 6445829

IUPACheptyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCCCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2)CCCCC1.[Cl-]
InChIInChI=1S/C25H40NO2.ClH/c1-3-4-5-6-13-20-28-25(27)22-26(17-11-8-12-18-26)19-16-23(2)21-24-14-9-7-10-15-24;/h7,9-10,14-16H,3-6,8,11-13,17-22H2,1-2H3;1H/q+1;/p-1/b23-16+;
InChIKeyOMQJZLCCPYFRCD-BVXBIMGVSA-M
MW422.05 g/mol
LogP2.69
Rot. Bonds12

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

heptyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (PubChem CID 6445829) has the molecular formula C25H40ClNO2 and a molecular weight of 422.05 g/mol. Its IUPAC name is heptyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.

Molecular Properties

Compound Nameheptyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
PubChem CID6445829
Molecular FormulaC25H40ClNO2
Molecular Weight422.05 g/mol
Exact Mass421.27
IUPAC Nameheptyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCCCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2)CCCCC1.[Cl-]
InChIInChI=1S/C25H40NO2.ClH/c1-3-4-5-6-13-20-28-25(27)22-26(17-11-8-12-18-26)19-16-23(2)21-24-14-9-7-10-15-24;/h7,9-10,14-16H,3-6,8,11-13,17-22H2,1-2H3;1H/q+1;/p-1/b23-16+;
InChIKeyOMQJZLCCPYFRCD-BVXBIMGVSA-M
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.05
LogP ≤ 52.69
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

Ethyl 2-(4-benzylpiperazin-1-yl)acetate
CID 5060109
3-Phenylpropyl morpholin-4-ylacetate
CID 658343
3-Phenylpropyl 2-(4-methylmorpholin-4-ium-4-yl)acetate iodide
CID 9551070
1-Methyl-1-(3-phenyl-propoxycarbonylmethyl)-pyrrolidinium
CID 12004630
1-Methyl-1-(3-p-tolyl-propoxycarbonylmethyl)-pyrrolidinium
CID 12004738
1-Methyl-1-(2-oxo-2-(3-(p-tolyl)propoxy)ethyl)piperidin-1-ium iodide
CID 16192732
3-(4-Methylphenyl)propyl piperidin-1-ylacetate
CID 4169248
((Z)-3-Chloro-but-2-enyl)-dimethyl-phenethyloxycarbonylmethyl-ammonium
CID 16682240
Ethyl 1-benzylpiperidine-2-carboxylate
CID 2838690
3-Phenylpropyl pyrrolidin-1-ylacetate
CID 3713301
Acetic acid 1-(4-phenyl-piperidin-1-ylmethyl)-propyl ester
CID 15925889
methyl 2-[(2R,6S)-2,6-bis(2-phenylethyl)piperidin-1-yl]acetate
CID 76314848

Frequently Asked Questions

What is the IUPAC name of heptyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The IUPAC name of heptyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (CID 6445829) is heptyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.
What is the SMILES notation for heptyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The canonical SMILES for heptyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride is CCCCCCCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2)CCCCC1.[Cl-].
What is the InChIKey of heptyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The InChIKey is OMQJZLCCPYFRCD-BVXBIMGVSA-M. The full InChI is InChI=1S/C25H40NO2.ClH/c1-3-4-5-6-13-20-28-25(27)22-26(17-11-8-12-18-26)19-16-23(2)21-24-14-9-7-10-15-24;/h7,9-10,14-16H,3-6,8,11-13,17-22H2,1-2H3;1H/q+1;/p-1/b23-16+;.
What are the key properties of heptyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
heptyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride has a molecular weight of 422.05 g/mol, XLogP of 2.69, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 2-[1-[(E)-3-methyl-4-phenylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride is sourced from PubChem (CID 6445829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).