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

C20H30ClNO2 — CID 6445942

IUPACmethyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCOC(=O)C[N+]1(C/C=C(\C)Cc2ccc(C)cc2)CCCCC1.[Cl-]
InChIInChI=1S/C20H30NO2.ClH/c1-17-7-9-19(10-8-17)15-18(2)11-14-21(16-20(22)23-3)12-5-4-6-13-21;/h7-11H,4-6,12-16H2,1-3H3;1H/q+1;/p-1/b18-11+;
InChIKeyYTRSZABYICDUAG-NWBUNABESA-M
MW351.92 g/mol
LogP0.66
Rot. Bonds6

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

methyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride (PubChem CID 6445942) has the molecular formula C20H30ClNO2 and a molecular weight of 351.92 g/mol. Its IUPAC name is methyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride.

Molecular Properties

Compound Namemethyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride
PubChem CID6445942
Molecular FormulaC20H30ClNO2
Molecular Weight351.92 g/mol
Exact Mass351.20
IUPAC Namemethyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCOC(=O)C[N+]1(C/C=C(\C)Cc2ccc(C)cc2)CCCCC1.[Cl-]
InChIInChI=1S/C20H30NO2.ClH/c1-17-7-9-19(10-8-17)15-18(2)11-14-21(16-20(22)23-3)12-5-4-6-13-21;/h7-11H,4-6,12-16H2,1-3H3;1H/q+1;/p-1/b18-11+;
InChIKeyYTRSZABYICDUAG-NWBUNABESA-M
XLogP0.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.92
LogP ≤ 50.66
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The IUPAC name of methyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride (CID 6445942) is methyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride.
What is the SMILES notation for methyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The canonical SMILES for methyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride is COC(=O)C[N+]1(C/C=C(\C)Cc2ccc(C)cc2)CCCCC1.[Cl-].
What is the InChIKey of methyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The InChIKey is YTRSZABYICDUAG-NWBUNABESA-M. The full InChI is InChI=1S/C20H30NO2.ClH/c1-17-7-9-19(10-8-17)15-18(2)11-14-21(16-20(22)23-3)12-5-4-6-13-21;/h7-11H,4-6,12-16H2,1-3H3;1H/q+1;/p-1/b18-11+;.
What are the key properties of methyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
methyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride has a molecular weight of 351.92 g/mol, XLogP of 0.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(E)-3-methyl-4-(4-methylphenyl)but-2-enyl]piperidin-1-ium-1-yl]acetate chloride is sourced from PubChem (CID 6445942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).