1-[(4-ethynylphenyl)methyl]-3-prop-2-enylimidazol-1-ium

C15H15N2+ — CID 101492137

IUPAC1-[(4-ethynylphenyl)methyl]-3-prop-2-enylimidazol-1-ium
SMILESC#Cc1ccc(C[n+]2ccn(CC=C)c2)cc1
InChIInChI=1S/C15H15N2/c1-3-9-16-10-11-17(13-16)12-15-7-5-14(4-2)6-8-15/h2-3,5-8,10-11,13H,1,9,12H2/q+1
InChIKeyMMLKFOYTELHNTH-UHFFFAOYSA-N
MW223.30 g/mol
LogP1.99
Rot. Bonds4

About 1-[(4-ethynylphenyl)methyl]-3-prop-2-enylimidazol-1-ium

1-[(4-ethynylphenyl)methyl]-3-prop-2-enylimidazol-1-ium (PubChem CID 101492137) has the molecular formula C15H15N2+ and a molecular weight of 223.30 g/mol. Its IUPAC name is 1-[(4-ethynylphenyl)methyl]-3-prop-2-enylimidazol-1-ium.

Molecular Properties

Compound Name1-[(4-ethynylphenyl)methyl]-3-prop-2-enylimidazol-1-ium
PubChem CID101492137
Molecular FormulaC15H15N2+
Molecular Weight223.30 g/mol
Exact Mass223.12
IUPAC Name1-[(4-ethynylphenyl)methyl]-3-prop-2-enylimidazol-1-ium
SMILESC#Cc1ccc(C[n+]2ccn(CC=C)c2)cc1
InChIInChI=1S/C15H15N2/c1-3-9-16-10-11-17(13-16)12-15-7-5-14(4-2)6-8-15/h2-3,5-8,10-11,13H,1,9,12H2/q+1
InChIKeyMMLKFOYTELHNTH-UHFFFAOYSA-N
XLogP1.99
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.30
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethynylphenyl)methyl]-3-prop-2-enylimidazol-1-ium?
The IUPAC name of 1-[(4-ethynylphenyl)methyl]-3-prop-2-enylimidazol-1-ium (CID 101492137) is 1-[(4-ethynylphenyl)methyl]-3-prop-2-enylimidazol-1-ium.
What is the SMILES notation for 1-[(4-ethynylphenyl)methyl]-3-prop-2-enylimidazol-1-ium?
The canonical SMILES for 1-[(4-ethynylphenyl)methyl]-3-prop-2-enylimidazol-1-ium is C#Cc1ccc(C[n+]2ccn(CC=C)c2)cc1.
What is the InChIKey of 1-[(4-ethynylphenyl)methyl]-3-prop-2-enylimidazol-1-ium?
The InChIKey is MMLKFOYTELHNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N2/c1-3-9-16-10-11-17(13-16)12-15-7-5-14(4-2)6-8-15/h2-3,5-8,10-11,13H,1,9,12H2/q+1.
What are the key properties of 1-[(4-ethynylphenyl)methyl]-3-prop-2-enylimidazol-1-ium?
1-[(4-ethynylphenyl)methyl]-3-prop-2-enylimidazol-1-ium has a molecular weight of 223.30 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethynylphenyl)methyl]-3-prop-2-enylimidazol-1-ium is sourced from PubChem (CID 101492137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).