3-[(1Z)-buta-1,3-dienyl]-2,6-bis(ethenyl)-5-[(Z)-prop-1-enyl]-1H-imidazo[1,2-a]imidazole

C16H17N3 — CID 126736209

IUPAC3-[(1Z)-buta-1,3-dienyl]-2,6-bis(ethenyl)-5-[(Z)-prop-1-enyl]-1H-imidazo[1,2-a]imidazole
SMILESC=C/C=C\c1c(C=C)[nH]c2nc(C=C)c(/C=C\C)n12
InChIInChI=1S/C16H17N3/c1-5-9-11-15-13(8-4)18-16-17-12(7-3)14(10-6-2)19(15)16/h5-11H,1,3-4H2,2H3,(H,17,18)/b10-6-,11-9-
InChIKeyFZVBRWSOZOASCY-ZUYWJZQFSA-N
MW251.33 g/mol
LogP4.18
Rot. Bonds5

About 3-[(1Z)-buta-1,3-dienyl]-2,6-bis(ethenyl)-5-[(Z)-prop-1-enyl]-1H-imidazo[1,2-a]imidazole

3-[(1Z)-buta-1,3-dienyl]-2,6-bis(ethenyl)-5-[(Z)-prop-1-enyl]-1H-imidazo[1,2-a]imidazole (PubChem CID 126736209) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-[(1Z)-buta-1,3-dienyl]-2,6-bis(ethenyl)-5-[(Z)-prop-1-enyl]-1H-imidazo[1,2-a]imidazole.

Molecular Properties

Compound Name3-[(1Z)-buta-1,3-dienyl]-2,6-bis(ethenyl)-5-[(Z)-prop-1-enyl]-1H-imidazo[1,2-a]imidazole
PubChem CID126736209
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name3-[(1Z)-buta-1,3-dienyl]-2,6-bis(ethenyl)-5-[(Z)-prop-1-enyl]-1H-imidazo[1,2-a]imidazole
SMILESC=C/C=C\c1c(C=C)[nH]c2nc(C=C)c(/C=C\C)n12
InChIInChI=1S/C16H17N3/c1-5-9-11-15-13(8-4)18-16-17-12(7-3)14(10-6-2)19(15)16/h5-11H,1,3-4H2,2H3,(H,17,18)/b10-6-,11-9-
InChIKeyFZVBRWSOZOASCY-ZUYWJZQFSA-N
XLogP4.18
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 54.18
H-Bond Donors ≤ 51
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 3-[(1Z)-buta-1,3-dienyl]-2,6-bis(ethenyl)-5-[(Z)-prop-1-enyl]-1H-imidazo[1,2-a]imidazole?
The IUPAC name of 3-[(1Z)-buta-1,3-dienyl]-2,6-bis(ethenyl)-5-[(Z)-prop-1-enyl]-1H-imidazo[1,2-a]imidazole (CID 126736209) is 3-[(1Z)-buta-1,3-dienyl]-2,6-bis(ethenyl)-5-[(Z)-prop-1-enyl]-1H-imidazo[1,2-a]imidazole.
What is the SMILES notation for 3-[(1Z)-buta-1,3-dienyl]-2,6-bis(ethenyl)-5-[(Z)-prop-1-enyl]-1H-imidazo[1,2-a]imidazole?
The canonical SMILES for 3-[(1Z)-buta-1,3-dienyl]-2,6-bis(ethenyl)-5-[(Z)-prop-1-enyl]-1H-imidazo[1,2-a]imidazole is C=C/C=C\c1c(C=C)[nH]c2nc(C=C)c(/C=C\C)n12.
What is the InChIKey of 3-[(1Z)-buta-1,3-dienyl]-2,6-bis(ethenyl)-5-[(Z)-prop-1-enyl]-1H-imidazo[1,2-a]imidazole?
The InChIKey is FZVBRWSOZOASCY-ZUYWJZQFSA-N. The full InChI is InChI=1S/C16H17N3/c1-5-9-11-15-13(8-4)18-16-17-12(7-3)14(10-6-2)19(15)16/h5-11H,1,3-4H2,2H3,(H,17,18)/b10-6-,11-9-.
What are the key properties of 3-[(1Z)-buta-1,3-dienyl]-2,6-bis(ethenyl)-5-[(Z)-prop-1-enyl]-1H-imidazo[1,2-a]imidazole?
3-[(1Z)-buta-1,3-dienyl]-2,6-bis(ethenyl)-5-[(Z)-prop-1-enyl]-1H-imidazo[1,2-a]imidazole has a molecular weight of 251.33 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z)-buta-1,3-dienyl]-2,6-bis(ethenyl)-5-[(Z)-prop-1-enyl]-1H-imidazo[1,2-a]imidazole is sourced from PubChem (CID 126736209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).