2-chloro-1,3-bis[(E)-pent-2-enyl]-4,5-dihydroimidazol-1-ium

C13H22ClN2+ — CID 162358311

IUPAC2-chloro-1,3-bis[(E)-pent-2-enyl]-4,5-dihydroimidazol-1-ium
SMILESCC/C=C/CN1CC[N+](C/C=C/CC)=C1Cl
InChIInChI=1S/C13H22ClN2/c1-3-5-7-9-15-11-12-16(13(15)14)10-8-6-4-2/h5-8H,3-4,9-12H2,1-2H3/q+1/b7-5+,8-6+
InChIKeyXRIVLVWSDFCIOT-KQQUZDAGSA-N
MW241.79 g/mol
LogP2.84
Rot. Bonds6

About 2-chloro-1,3-bis[(E)-pent-2-enyl]-4,5-dihydroimidazol-1-ium

2-chloro-1,3-bis[(E)-pent-2-enyl]-4,5-dihydroimidazol-1-ium (PubChem CID 162358311) has the molecular formula C13H22ClN2+ and a molecular weight of 241.79 g/mol. Its IUPAC name is 2-chloro-1,3-bis[(E)-pent-2-enyl]-4,5-dihydroimidazol-1-ium.

Molecular Properties

Compound Name2-chloro-1,3-bis[(E)-pent-2-enyl]-4,5-dihydroimidazol-1-ium
PubChem CID162358311
Molecular FormulaC13H22ClN2+
Molecular Weight241.79 g/mol
Exact Mass241.15
IUPAC Name2-chloro-1,3-bis[(E)-pent-2-enyl]-4,5-dihydroimidazol-1-ium
SMILESCC/C=C/CN1CC[N+](C/C=C/CC)=C1Cl
InChIInChI=1S/C13H22ClN2/c1-3-5-7-9-15-11-12-16(13(15)14)10-8-6-4-2/h5-8H,3-4,9-12H2,1-2H3/q+1/b7-5+,8-6+
InChIKeyXRIVLVWSDFCIOT-KQQUZDAGSA-N
XLogP2.84
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.79
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,3-bis[(E)-pent-2-enyl]-4,5-dihydroimidazol-1-ium?
The IUPAC name of 2-chloro-1,3-bis[(E)-pent-2-enyl]-4,5-dihydroimidazol-1-ium (CID 162358311) is 2-chloro-1,3-bis[(E)-pent-2-enyl]-4,5-dihydroimidazol-1-ium.
What is the SMILES notation for 2-chloro-1,3-bis[(E)-pent-2-enyl]-4,5-dihydroimidazol-1-ium?
The canonical SMILES for 2-chloro-1,3-bis[(E)-pent-2-enyl]-4,5-dihydroimidazol-1-ium is CC/C=C/CN1CC[N+](C/C=C/CC)=C1Cl.
What is the InChIKey of 2-chloro-1,3-bis[(E)-pent-2-enyl]-4,5-dihydroimidazol-1-ium?
The InChIKey is XRIVLVWSDFCIOT-KQQUZDAGSA-N. The full InChI is InChI=1S/C13H22ClN2/c1-3-5-7-9-15-11-12-16(13(15)14)10-8-6-4-2/h5-8H,3-4,9-12H2,1-2H3/q+1/b7-5+,8-6+.
What are the key properties of 2-chloro-1,3-bis[(E)-pent-2-enyl]-4,5-dihydroimidazol-1-ium?
2-chloro-1,3-bis[(E)-pent-2-enyl]-4,5-dihydroimidazol-1-ium has a molecular weight of 241.79 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3-bis[(E)-pent-2-enyl]-4,5-dihydroimidazol-1-ium is sourced from PubChem (CID 162358311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).