1-[3-(3,5-dichlorophenyl)prop-2-ynyl]-3-methylpiperidin-1-ium chloride

C15H18Cl3N — CID 11782137

IUPAC1-[3-(3,5-dichlorophenyl)prop-2-ynyl]-3-methylpiperidin-1-ium chloride
SMILESCC1CCC[NH+](CC#Cc2cc(Cl)cc(Cl)c2)C1.[Cl-]
InChIInChI=1S/C15H17Cl2N.ClH/c1-12-4-2-6-18(11-12)7-3-5-13-8-14(16)10-15(17)9-13;/h8-10,12H,2,4,6-7,11H2,1H3;1H
InChIKeyGPNCGDOGOJQVFI-UHFFFAOYSA-N
MW318.68 g/mol
LogP-0.34
Rot. Bonds1

About 1-[3-(3,5-dichlorophenyl)prop-2-ynyl]-3-methylpiperidin-1-ium chloride

1-[3-(3,5-dichlorophenyl)prop-2-ynyl]-3-methylpiperidin-1-ium chloride (PubChem CID 11782137) has the molecular formula C15H18Cl3N and a molecular weight of 318.68 g/mol. Its IUPAC name is 1-[3-(3,5-dichlorophenyl)prop-2-ynyl]-3-methylpiperidin-1-ium chloride.

Molecular Properties

Compound Name1-[3-(3,5-dichlorophenyl)prop-2-ynyl]-3-methylpiperidin-1-ium chloride
PubChem CID11782137
Molecular FormulaC15H18Cl3N
Molecular Weight318.68 g/mol
Exact Mass317.05
IUPAC Name1-[3-(3,5-dichlorophenyl)prop-2-ynyl]-3-methylpiperidin-1-ium chloride
SMILESCC1CCC[NH+](CC#Cc2cc(Cl)cc(Cl)c2)C1.[Cl-]
InChIInChI=1S/C15H17Cl2N.ClH/c1-12-4-2-6-18(11-12)7-3-5-13-8-14(16)10-15(17)9-13;/h8-10,12H,2,4,6-7,11H2,1H3;1H
InChIKeyGPNCGDOGOJQVFI-UHFFFAOYSA-N
XLogP-0.34
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.68
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dichlorophenyl)prop-2-ynyl]-3-methylpiperidin-1-ium chloride?
The IUPAC name of 1-[3-(3,5-dichlorophenyl)prop-2-ynyl]-3-methylpiperidin-1-ium chloride (CID 11782137) is 1-[3-(3,5-dichlorophenyl)prop-2-ynyl]-3-methylpiperidin-1-ium chloride.
What is the SMILES notation for 1-[3-(3,5-dichlorophenyl)prop-2-ynyl]-3-methylpiperidin-1-ium chloride?
The canonical SMILES for 1-[3-(3,5-dichlorophenyl)prop-2-ynyl]-3-methylpiperidin-1-ium chloride is CC1CCC[NH+](CC#Cc2cc(Cl)cc(Cl)c2)C1.[Cl-].
What is the InChIKey of 1-[3-(3,5-dichlorophenyl)prop-2-ynyl]-3-methylpiperidin-1-ium chloride?
The InChIKey is GPNCGDOGOJQVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N.ClH/c1-12-4-2-6-18(11-12)7-3-5-13-8-14(16)10-15(17)9-13;/h8-10,12H,2,4,6-7,11H2,1H3;1H.
What are the key properties of 1-[3-(3,5-dichlorophenyl)prop-2-ynyl]-3-methylpiperidin-1-ium chloride?
1-[3-(3,5-dichlorophenyl)prop-2-ynyl]-3-methylpiperidin-1-ium chloride has a molecular weight of 318.68 g/mol, XLogP of -0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dichlorophenyl)prop-2-ynyl]-3-methylpiperidin-1-ium chloride is sourced from PubChem (CID 11782137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).