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

C15H28ClN2+ — CID 162358353

IUPAC2-chloro-1,3-bis[(E)-pent-2-enyl]-4,5-dihydroimidazol-1-ium;ethane
SMILESCC.CC/C=C/CN1CC[N+](C/C=C/CC)=C1Cl
InChIInChI=1S/C13H22ClN2.C2H6/c1-3-5-7-9-15-11-12-16(13(15)14)10-8-6-4-2;1-2/h5-8H,3-4,9-12H2,1-2H3;1-2H3/q+1;/b7-5+,8-6+;
InChIKeyMOQZZDMCOZMSBF-PUFOULASSA-N
MW271.86 g/mol
LogP3.87
Rot. Bonds6

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

2-chloro-1,3-bis[(E)-pent-2-enyl]-4,5-dihydroimidazol-1-ium;ethane (PubChem CID 162358353) has the molecular formula C15H28ClN2+ and a molecular weight of 271.86 g/mol. Its IUPAC name is 2-chloro-1,3-bis[(E)-pent-2-enyl]-4,5-dihydroimidazol-1-ium;ethane.

Molecular Properties

Compound Name2-chloro-1,3-bis[(E)-pent-2-enyl]-4,5-dihydroimidazol-1-ium;ethane
PubChem CID162358353
Molecular FormulaC15H28ClN2+
Molecular Weight271.86 g/mol
Exact Mass271.19
IUPAC Name2-chloro-1,3-bis[(E)-pent-2-enyl]-4,5-dihydroimidazol-1-ium;ethane
SMILESCC.CC/C=C/CN1CC[N+](C/C=C/CC)=C1Cl
InChIInChI=1S/C13H22ClN2.C2H6/c1-3-5-7-9-15-11-12-16(13(15)14)10-8-6-4-2;1-2/h5-8H,3-4,9-12H2,1-2H3;1-2H3/q+1;/b7-5+,8-6+;
InChIKeyMOQZZDMCOZMSBF-PUFOULASSA-N
XLogP3.87
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.86
LogP ≤ 53.87
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;ethane?
The IUPAC name of 2-chloro-1,3-bis[(E)-pent-2-enyl]-4,5-dihydroimidazol-1-ium;ethane (CID 162358353) is 2-chloro-1,3-bis[(E)-pent-2-enyl]-4,5-dihydroimidazol-1-ium;ethane.
What is the SMILES notation for 2-chloro-1,3-bis[(E)-pent-2-enyl]-4,5-dihydroimidazol-1-ium;ethane?
The canonical SMILES for 2-chloro-1,3-bis[(E)-pent-2-enyl]-4,5-dihydroimidazol-1-ium;ethane is CC.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;ethane?
The InChIKey is MOQZZDMCOZMSBF-PUFOULASSA-N. The full InChI is InChI=1S/C13H22ClN2.C2H6/c1-3-5-7-9-15-11-12-16(13(15)14)10-8-6-4-2;1-2/h5-8H,3-4,9-12H2,1-2H3;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;ethane?
2-chloro-1,3-bis[(E)-pent-2-enyl]-4,5-dihydroimidazol-1-ium;ethane has a molecular weight of 271.86 g/mol, XLogP of 3.87, 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;ethane is sourced from PubChem (CID 162358353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).