1-(3-phenylprop-2-ynyl)piperidin-1-ium

C14H18N+ — CID 1384823

IUPAC1-(3-phenylprop-2-ynyl)piperidin-1-ium
SMILESC(#Cc1ccccc1)C[NH+]1CCCCC1
InChIInChI=1S/C14H17N/c1-3-8-14(9-4-1)10-7-13-15-11-5-2-6-12-15/h1,3-4,8-9H,2,5-6,11-13H2/p+1
InChIKeyPJMAQEATSLLDCR-UHFFFAOYSA-O
MW200.31 g/mol
LogP1.11
Rot. Bonds1

About 1-(3-phenylprop-2-ynyl)piperidin-1-ium

1-(3-phenylprop-2-ynyl)piperidin-1-ium (PubChem CID 1384823) has the molecular formula C14H18N+ and a molecular weight of 200.31 g/mol. Its IUPAC name is 1-(3-phenylprop-2-ynyl)piperidin-1-ium.

Molecular Properties

Compound Name1-(3-phenylprop-2-ynyl)piperidin-1-ium
PubChem CID1384823
Molecular FormulaC14H18N+
Molecular Weight200.31 g/mol
Exact Mass200.14
IUPAC Name1-(3-phenylprop-2-ynyl)piperidin-1-ium
SMILESC(#Cc1ccccc1)C[NH+]1CCCCC1
InChIInChI=1S/C14H17N/c1-3-8-14(9-4-1)10-7-13-15-11-5-2-6-12-15/h1,3-4,8-9H,2,5-6,11-13H2/p+1
InChIKeyPJMAQEATSLLDCR-UHFFFAOYSA-O
XLogP1.11
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.31
LogP ≤ 51.11
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-phenylprop-2-ynyl)piperidin-1-ium?
The IUPAC name of 1-(3-phenylprop-2-ynyl)piperidin-1-ium (CID 1384823) is 1-(3-phenylprop-2-ynyl)piperidin-1-ium.
What is the SMILES notation for 1-(3-phenylprop-2-ynyl)piperidin-1-ium?
The canonical SMILES for 1-(3-phenylprop-2-ynyl)piperidin-1-ium is C(#Cc1ccccc1)C[NH+]1CCCCC1.
What is the InChIKey of 1-(3-phenylprop-2-ynyl)piperidin-1-ium?
The InChIKey is PJMAQEATSLLDCR-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H17N/c1-3-8-14(9-4-1)10-7-13-15-11-5-2-6-12-15/h1,3-4,8-9H,2,5-6,11-13H2/p+1.
What are the key properties of 1-(3-phenylprop-2-ynyl)piperidin-1-ium?
1-(3-phenylprop-2-ynyl)piperidin-1-ium has a molecular weight of 200.31 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylprop-2-ynyl)piperidin-1-ium is sourced from PubChem (CID 1384823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).