1-(4-ethynylcyclohexa-1,5-dien-1-yl)ethyl-methylidyneazanium

C11H12N+ — CID 123256842

IUPAC1-(4-ethynylcyclohexa-1,5-dien-1-yl)ethyl-methylidyneazanium
SMILESC#CC1C=CC(C(C)[N+]#C)=CC1
InChIInChI=1S/C11H12N/c1-4-10-5-7-11(8-6-10)9(2)12-3/h1,3,5,7-10H,6H2,2H3/q+1
InChIKeyHWOURTBFRQNGPB-UHFFFAOYSA-N
MW158.22 g/mol
LogP2.47
Rot. Bonds1

About 1-(4-ethynylcyclohexa-1,5-dien-1-yl)ethyl-methylidyneazanium

1-(4-ethynylcyclohexa-1,5-dien-1-yl)ethyl-methylidyneazanium (PubChem CID 123256842) has the molecular formula C11H12N+ and a molecular weight of 158.22 g/mol. Its IUPAC name is 1-(4-ethynylcyclohexa-1,5-dien-1-yl)ethyl-methylidyneazanium.

Molecular Properties

Compound Name1-(4-ethynylcyclohexa-1,5-dien-1-yl)ethyl-methylidyneazanium
PubChem CID123256842
Molecular FormulaC11H12N+
Molecular Weight158.22 g/mol
Exact Mass158.10
IUPAC Name1-(4-ethynylcyclohexa-1,5-dien-1-yl)ethyl-methylidyneazanium
SMILESC#CC1C=CC(C(C)[N+]#C)=CC1
InChIInChI=1S/C11H12N/c1-4-10-5-7-11(8-6-10)9(2)12-3/h1,3,5,7-10H,6H2,2H3/q+1
InChIKeyHWOURTBFRQNGPB-UHFFFAOYSA-N
XLogP2.47
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.22
LogP ≤ 52.47
H-Bond Donors ≤ 50
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-(4-ethynylcyclohexa-1,5-dien-1-yl)ethyl-methylidyneazanium?
The IUPAC name of 1-(4-ethynylcyclohexa-1,5-dien-1-yl)ethyl-methylidyneazanium (CID 123256842) is 1-(4-ethynylcyclohexa-1,5-dien-1-yl)ethyl-methylidyneazanium.
What is the SMILES notation for 1-(4-ethynylcyclohexa-1,5-dien-1-yl)ethyl-methylidyneazanium?
The canonical SMILES for 1-(4-ethynylcyclohexa-1,5-dien-1-yl)ethyl-methylidyneazanium is C#CC1C=CC(C(C)[N+]#C)=CC1.
What is the InChIKey of 1-(4-ethynylcyclohexa-1,5-dien-1-yl)ethyl-methylidyneazanium?
The InChIKey is HWOURTBFRQNGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N/c1-4-10-5-7-11(8-6-10)9(2)12-3/h1,3,5,7-10H,6H2,2H3/q+1.
What are the key properties of 1-(4-ethynylcyclohexa-1,5-dien-1-yl)ethyl-methylidyneazanium?
1-(4-ethynylcyclohexa-1,5-dien-1-yl)ethyl-methylidyneazanium has a molecular weight of 158.22 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethynylcyclohexa-1,5-dien-1-yl)ethyl-methylidyneazanium is sourced from PubChem (CID 123256842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).