1-ethenyl-1-prop-2-enyl-4,5-dihydroimidazol-1-ium

C8H13N2+ — CID 66671270

IUPAC1-ethenyl-1-prop-2-enyl-4,5-dihydroimidazol-1-ium
SMILESC=CC[N+]1(C=C)C=NCC1
InChIInChI=1S/C8H13N2/c1-3-6-10(4-2)7-5-9-8-10/h3-4,8H,1-2,5-7H2/q+1
InChIKeyRDANHDOOXMSUFS-UHFFFAOYSA-N
MW137.21 g/mol
LogP1.17
Rot. Bonds3

About 1-ethenyl-1-prop-2-enyl-4,5-dihydroimidazol-1-ium

1-ethenyl-1-prop-2-enyl-4,5-dihydroimidazol-1-ium (PubChem CID 66671270) has the molecular formula C8H13N2+ and a molecular weight of 137.21 g/mol. Its IUPAC name is 1-ethenyl-1-prop-2-enyl-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name1-ethenyl-1-prop-2-enyl-4,5-dihydroimidazol-1-ium
PubChem CID66671270
Molecular FormulaC8H13N2+
Molecular Weight137.21 g/mol
Exact Mass137.11
IUPAC Name1-ethenyl-1-prop-2-enyl-4,5-dihydroimidazol-1-ium
SMILESC=CC[N+]1(C=C)C=NCC1
InChIInChI=1S/C8H13N2/c1-3-6-10(4-2)7-5-9-8-10/h3-4,8H,1-2,5-7H2/q+1
InChIKeyRDANHDOOXMSUFS-UHFFFAOYSA-N
XLogP1.17
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.21
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-1-prop-2-enyl-4,5-dihydroimidazol-1-ium?
The IUPAC name of 1-ethenyl-1-prop-2-enyl-4,5-dihydroimidazol-1-ium (CID 66671270) is 1-ethenyl-1-prop-2-enyl-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for 1-ethenyl-1-prop-2-enyl-4,5-dihydroimidazol-1-ium?
The canonical SMILES for 1-ethenyl-1-prop-2-enyl-4,5-dihydroimidazol-1-ium is C=CC[N+]1(C=C)C=NCC1.
What is the InChIKey of 1-ethenyl-1-prop-2-enyl-4,5-dihydroimidazol-1-ium?
The InChIKey is RDANHDOOXMSUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N2/c1-3-6-10(4-2)7-5-9-8-10/h3-4,8H,1-2,5-7H2/q+1.
What are the key properties of 1-ethenyl-1-prop-2-enyl-4,5-dihydroimidazol-1-ium?
1-ethenyl-1-prop-2-enyl-4,5-dihydroimidazol-1-ium has a molecular weight of 137.21 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-1-prop-2-enyl-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 66671270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).