2-(4,5-dihydro-1H-imidazol-2-yl)-1,1-bis(prop-2-enyl)-4,5-dihydroimidazol-1-ium

C12H19N4+ — CID 57215732

IUPAC2-(4,5-dihydro-1H-imidazol-2-yl)-1,1-bis(prop-2-enyl)-4,5-dihydroimidazol-1-ium
SMILESC=CC[N+]1(CC=C)CCN=C1C1=NCCN1
InChIInChI=1S/C12H19N4/c1-3-8-16(9-4-2)10-7-15-12(16)11-13-5-6-14-11/h3-4H,1-2,5-10H2,(H,13,14)/q+1
InChIKeyCQLMOCSJAQSSEB-UHFFFAOYSA-N
MW219.31 g/mol
LogP0.59
Rot. Bonds5

About 2-(4,5-dihydro-1H-imidazol-2-yl)-1,1-bis(prop-2-enyl)-4,5-dihydroimidazol-1-ium

2-(4,5-dihydro-1H-imidazol-2-yl)-1,1-bis(prop-2-enyl)-4,5-dihydroimidazol-1-ium (PubChem CID 57215732) has the molecular formula C12H19N4+ and a molecular weight of 219.31 g/mol. Its IUPAC name is 2-(4,5-dihydro-1H-imidazol-2-yl)-1,1-bis(prop-2-enyl)-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name2-(4,5-dihydro-1H-imidazol-2-yl)-1,1-bis(prop-2-enyl)-4,5-dihydroimidazol-1-ium
PubChem CID57215732
Molecular FormulaC12H19N4+
Molecular Weight219.31 g/mol
Exact Mass219.16
IUPAC Name2-(4,5-dihydro-1H-imidazol-2-yl)-1,1-bis(prop-2-enyl)-4,5-dihydroimidazol-1-ium
SMILESC=CC[N+]1(CC=C)CCN=C1C1=NCCN1
InChIInChI=1S/C12H19N4/c1-3-8-16(9-4-2)10-7-15-12(16)11-13-5-6-14-11/h3-4H,1-2,5-10H2,(H,13,14)/q+1
InChIKeyCQLMOCSJAQSSEB-UHFFFAOYSA-N
XLogP0.59
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-(4,5-dihydro-1H-imidazol-2-yl)-1,1-bis(prop-2-enyl)-4,5-dihydroimidazol-1-ium?
The IUPAC name of 2-(4,5-dihydro-1H-imidazol-2-yl)-1,1-bis(prop-2-enyl)-4,5-dihydroimidazol-1-ium (CID 57215732) is 2-(4,5-dihydro-1H-imidazol-2-yl)-1,1-bis(prop-2-enyl)-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for 2-(4,5-dihydro-1H-imidazol-2-yl)-1,1-bis(prop-2-enyl)-4,5-dihydroimidazol-1-ium?
The canonical SMILES for 2-(4,5-dihydro-1H-imidazol-2-yl)-1,1-bis(prop-2-enyl)-4,5-dihydroimidazol-1-ium is C=CC[N+]1(CC=C)CCN=C1C1=NCCN1.
What is the InChIKey of 2-(4,5-dihydro-1H-imidazol-2-yl)-1,1-bis(prop-2-enyl)-4,5-dihydroimidazol-1-ium?
The InChIKey is CQLMOCSJAQSSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N4/c1-3-8-16(9-4-2)10-7-15-12(16)11-13-5-6-14-11/h3-4H,1-2,5-10H2,(H,13,14)/q+1.
What are the key properties of 2-(4,5-dihydro-1H-imidazol-2-yl)-1,1-bis(prop-2-enyl)-4,5-dihydroimidazol-1-ium?
2-(4,5-dihydro-1H-imidazol-2-yl)-1,1-bis(prop-2-enyl)-4,5-dihydroimidazol-1-ium has a molecular weight of 219.31 g/mol, XLogP of 0.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydro-1H-imidazol-2-yl)-1,1-bis(prop-2-enyl)-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 57215732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).