1-(3-naphthalen-1-ylprop-2-ynyl)-1-prop-2-ynylpiperidin-1-ium

C21H22N+ — CID 3100968

IUPAC1-(3-naphthalen-1-ylprop-2-ynyl)-1-prop-2-ynylpiperidin-1-ium
SMILESC#CC[N+]1(CC#Cc2cccc3ccccc23)CCCCC1
InChIInChI=1S/C21H22N/c1-2-15-22(16-6-3-7-17-22)18-9-13-20-12-8-11-19-10-4-5-14-21(19)20/h1,4-5,8,10-12,14H,3,6-7,15-18H2/q+1
InChIKeyFFQSGLJHGLEGNU-UHFFFAOYSA-N
MW288.41 g/mol
LogP3.83
Rot. Bonds2

About 1-(3-naphthalen-1-ylprop-2-ynyl)-1-prop-2-ynylpiperidin-1-ium

1-(3-naphthalen-1-ylprop-2-ynyl)-1-prop-2-ynylpiperidin-1-ium (PubChem CID 3100968) has the molecular formula C21H22N+ and a molecular weight of 288.41 g/mol. Its IUPAC name is 1-(3-naphthalen-1-ylprop-2-ynyl)-1-prop-2-ynylpiperidin-1-ium.

Molecular Properties

Compound Name1-(3-naphthalen-1-ylprop-2-ynyl)-1-prop-2-ynylpiperidin-1-ium
PubChem CID3100968
Molecular FormulaC21H22N+
Molecular Weight288.41 g/mol
Exact Mass288.17
IUPAC Name1-(3-naphthalen-1-ylprop-2-ynyl)-1-prop-2-ynylpiperidin-1-ium
SMILESC#CC[N+]1(CC#Cc2cccc3ccccc23)CCCCC1
InChIInChI=1S/C21H22N/c1-2-15-22(16-6-3-7-17-22)18-9-13-20-12-8-11-19-10-4-5-14-21(19)20/h1,4-5,8,10-12,14H,3,6-7,15-18H2/q+1
InChIKeyFFQSGLJHGLEGNU-UHFFFAOYSA-N
XLogP3.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-naphthalen-1-ylprop-2-ynyl)-1-prop-2-ynylpiperidin-1-ium?
The IUPAC name of 1-(3-naphthalen-1-ylprop-2-ynyl)-1-prop-2-ynylpiperidin-1-ium (CID 3100968) is 1-(3-naphthalen-1-ylprop-2-ynyl)-1-prop-2-ynylpiperidin-1-ium.
What is the SMILES notation for 1-(3-naphthalen-1-ylprop-2-ynyl)-1-prop-2-ynylpiperidin-1-ium?
The canonical SMILES for 1-(3-naphthalen-1-ylprop-2-ynyl)-1-prop-2-ynylpiperidin-1-ium is C#CC[N+]1(CC#Cc2cccc3ccccc23)CCCCC1.
What is the InChIKey of 1-(3-naphthalen-1-ylprop-2-ynyl)-1-prop-2-ynylpiperidin-1-ium?
The InChIKey is FFQSGLJHGLEGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N/c1-2-15-22(16-6-3-7-17-22)18-9-13-20-12-8-11-19-10-4-5-14-21(19)20/h1,4-5,8,10-12,14H,3,6-7,15-18H2/q+1.
What are the key properties of 1-(3-naphthalen-1-ylprop-2-ynyl)-1-prop-2-ynylpiperidin-1-ium?
1-(3-naphthalen-1-ylprop-2-ynyl)-1-prop-2-ynylpiperidin-1-ium has a molecular weight of 288.41 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-naphthalen-1-ylprop-2-ynyl)-1-prop-2-ynylpiperidin-1-ium is sourced from PubChem (CID 3100968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).