5-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole

C13H19N3 — CID 130415009

IUPAC5-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole
SMILESC/C=C\C(=C/C)c1cnc([C@@H]2CCCN2)[nH]1
InChIInChI=1S/C13H19N3/c1-3-6-10(4-2)12-9-15-13(16-12)11-7-5-8-14-11/h3-4,6,9,11,14H,5,7-8H2,1-2H3,(H,15,16)/b6-3-,10-4+/t11-/m0/s1
InChIKeyLKKFVDAWDOVAPM-NIWPNSSXSA-N
MW217.32 g/mol
LogP2.81
Rot. Bonds3

About 5-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole

5-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole (PubChem CID 130415009) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 5-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole.

Molecular Properties

Compound Name5-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole
PubChem CID130415009
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name5-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole
SMILESC/C=C\C(=C/C)c1cnc([C@@H]2CCCN2)[nH]1
InChIInChI=1S/C13H19N3/c1-3-6-10(4-2)12-9-15-13(16-12)11-7-5-8-14-11/h3-4,6,9,11,14H,5,7-8H2,1-2H3,(H,15,16)/b6-3-,10-4+/t11-/m0/s1
InChIKeyLKKFVDAWDOVAPM-NIWPNSSXSA-N
XLogP2.81
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole?
The IUPAC name of 5-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole (CID 130415009) is 5-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole.
What is the SMILES notation for 5-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole?
The canonical SMILES for 5-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole is C/C=C\C(=C/C)c1cnc([C@@H]2CCCN2)[nH]1.
What is the InChIKey of 5-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole?
The InChIKey is LKKFVDAWDOVAPM-NIWPNSSXSA-N. The full InChI is InChI=1S/C13H19N3/c1-3-6-10(4-2)12-9-15-13(16-12)11-7-5-8-14-11/h3-4,6,9,11,14H,5,7-8H2,1-2H3,(H,15,16)/b6-3-,10-4+/t11-/m0/s1.
What are the key properties of 5-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole?
5-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole has a molecular weight of 217.32 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2E,4Z)-hexa-2,4-dien-3-yl]-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole is sourced from PubChem (CID 130415009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).