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

C19H27Cl2NO2 — CID 6446583

IUPACmethyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2Cl)CCCCC1.[Cl-]
InChIInChI=1S/C19H27ClNO2.ClH/c1-16(14-17-8-4-5-9-18(17)20)10-13-21(15-19(22)23-2)11-6-3-7-12-21;/h4-5,8-10H,3,6-7,11-15H2,1-2H3;1H/q+1;/p-1/b16-10+;
InChIKeyHZWILTYSPWPTCY-QFHYWFJHSA-M
MW372.34 g/mol
LogP1.01
Rot. Bonds6

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

methyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (PubChem CID 6446583) has the molecular formula C19H27Cl2NO2 and a molecular weight of 372.34 g/mol. Its IUPAC name is methyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.

Molecular Properties

Compound Namemethyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
PubChem CID6446583
Molecular FormulaC19H27Cl2NO2
Molecular Weight372.34 g/mol
Exact Mass371.14
IUPAC Namemethyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride
SMILESCOC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2Cl)CCCCC1.[Cl-]
InChIInChI=1S/C19H27ClNO2.ClH/c1-16(14-17-8-4-5-9-18(17)20)10-13-21(15-19(22)23-2)11-6-3-7-12-21;/h4-5,8-10H,3,6-7,11-15H2,1-2H3;1H/q+1;/p-1/b16-10+;
InChIKeyHZWILTYSPWPTCY-QFHYWFJHSA-M
XLogP1.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 51.01
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)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The IUPAC name of methyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride (CID 6446583) is methyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride.
What is the SMILES notation for methyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The canonical SMILES for methyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride is COC(=O)C[N+]1(C/C=C(\C)Cc2ccccc2Cl)CCCCC1.[Cl-].
What is the InChIKey of methyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
The InChIKey is HZWILTYSPWPTCY-QFHYWFJHSA-M. The full InChI is InChI=1S/C19H27ClNO2.ClH/c1-16(14-17-8-4-5-9-18(17)20)10-13-21(15-19(22)23-2)11-6-3-7-12-21;/h4-5,8-10H,3,6-7,11-15H2,1-2H3;1H/q+1;/p-1/b16-10+;.
What are the key properties of methyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride?
methyl 2-[1-[(E)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride has a molecular weight of 372.34 g/mol, XLogP of 1.01, 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)-4-(2-chlorophenyl)-3-methylbut-2-enyl]piperidin-1-ium-1-yl]acetate chloride is sourced from PubChem (CID 6446583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).