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

C21H24N+ — CID 3100970

IUPAC1-(3-naphthalen-1-ylprop-2-ynyl)-1-prop-2-enylpiperidin-1-ium
SMILESC=CC[N+]1(CC#Cc2cccc3ccccc23)CCCCC1
InChIInChI=1S/C21H24N/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/h2,4-5,8,10-12,14H,1,3,6-7,15-18H2/q+1
InChIKeyNLBOQPOHFLWCOW-UHFFFAOYSA-N
MW290.43 g/mol
LogP4.38
Rot. Bonds3

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

1-(3-naphthalen-1-ylprop-2-ynyl)-1-prop-2-enylpiperidin-1-ium (PubChem CID 3100970) has the molecular formula C21H24N+ and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-(3-naphthalen-1-ylprop-2-ynyl)-1-prop-2-enylpiperidin-1-ium.

Molecular Properties

Compound Name1-(3-naphthalen-1-ylprop-2-ynyl)-1-prop-2-enylpiperidin-1-ium
PubChem CID3100970
Molecular FormulaC21H24N+
Molecular Weight290.43 g/mol
Exact Mass290.19
IUPAC Name1-(3-naphthalen-1-ylprop-2-ynyl)-1-prop-2-enylpiperidin-1-ium
SMILESC=CC[N+]1(CC#Cc2cccc3ccccc23)CCCCC1
InChIInChI=1S/C21H24N/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/h2,4-5,8,10-12,14H,1,3,6-7,15-18H2/q+1
InChIKeyNLBOQPOHFLWCOW-UHFFFAOYSA-N
XLogP4.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 2913
Terbinafine
CID 1549008
Cyproheptadine Hydrochloride
CID 13770
Naftifine
CID 47641
Terbinafine Hydrochloride
CID 5282481
Naftifine Hydrochloride
CID 5281098
Fenpiprane
CID 197785
Piperidine, 1-(3,3-diphenylallyl)-
CID 202718
4-Phenyl-1-(4-phenylbutyl)piperidine
CID 3035672
N-methyl-N-(1-naphthalenylmethyl)-3-phenyl-2-propen-1-amine
CID 73342
4-(10H-anthracen-9-ylidene)-1-methyl-piperidine
CID 10468648
2-methyl-8-phenyl-3,4-dihydro-1H-isoquinoline
CID 3057770

Frequently Asked Questions

What is the IUPAC name of 1-(3-naphthalen-1-ylprop-2-ynyl)-1-prop-2-enylpiperidin-1-ium?
The IUPAC name of 1-(3-naphthalen-1-ylprop-2-ynyl)-1-prop-2-enylpiperidin-1-ium (CID 3100970) is 1-(3-naphthalen-1-ylprop-2-ynyl)-1-prop-2-enylpiperidin-1-ium.
What is the SMILES notation for 1-(3-naphthalen-1-ylprop-2-ynyl)-1-prop-2-enylpiperidin-1-ium?
The canonical SMILES for 1-(3-naphthalen-1-ylprop-2-ynyl)-1-prop-2-enylpiperidin-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-enylpiperidin-1-ium?
The InChIKey is NLBOQPOHFLWCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N/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/h2,4-5,8,10-12,14H,1,3,6-7,15-18H2/q+1.
What are the key properties of 1-(3-naphthalen-1-ylprop-2-ynyl)-1-prop-2-enylpiperidin-1-ium?
1-(3-naphthalen-1-ylprop-2-ynyl)-1-prop-2-enylpiperidin-1-ium has a molecular weight of 290.43 g/mol, XLogP of 4.38, 3 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-enylpiperidin-1-ium is sourced from PubChem (CID 3100970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).