(1E,4E,6E)-1,7-bis(1-propylimidazol-2-yl)hepta-1,4,6-trien-3-one

C19H24N4O — CID 127026810

IUPAC(1E,4E,6E)-1,7-bis(1-propylimidazol-2-yl)hepta-1,4,6-trien-3-one
SMILESCCCn1ccnc1/C=C/C=C/C(=O)/C=C/c1nccn1CCC
InChIInChI=1S/C19H24N4O/c1-3-13-22-15-11-20-18(22)8-6-5-7-17(24)9-10-19-21-12-16-23(19)14-4-2/h5-12,15-16H,3-4,13-14H2,1-2H3/b7-5+,8-6+,10-9+
InChIKeyCLIMBKFDFMSXKK-BISOHRNISA-N
MW324.43 g/mol
LogP3.75
Rot. Bonds9

About (1E,4E,6E)-1,7-bis(1-propylimidazol-2-yl)hepta-1,4,6-trien-3-one

(1E,4E,6E)-1,7-bis(1-propylimidazol-2-yl)hepta-1,4,6-trien-3-one (PubChem CID 127026810) has the molecular formula C19H24N4O and a molecular weight of 324.43 g/mol. Its IUPAC name is (1E,4E,6E)-1,7-bis(1-propylimidazol-2-yl)hepta-1,4,6-trien-3-one.

Molecular Properties

Compound Name(1E,4E,6E)-1,7-bis(1-propylimidazol-2-yl)hepta-1,4,6-trien-3-one
PubChem CID127026810
Molecular FormulaC19H24N4O
Molecular Weight324.43 g/mol
Exact Mass324.20
IUPAC Name(1E,4E,6E)-1,7-bis(1-propylimidazol-2-yl)hepta-1,4,6-trien-3-one
SMILESCCCn1ccnc1/C=C/C=C/C(=O)/C=C/c1nccn1CCC
InChIInChI=1S/C19H24N4O/c1-3-13-22-15-11-20-18(22)8-6-5-7-17(24)9-10-19-21-12-16-23(19)14-4-2/h5-12,15-16H,3-4,13-14H2,1-2H3/b7-5+,8-6+,10-9+
InChIKeyCLIMBKFDFMSXKK-BISOHRNISA-N
XLogP3.75
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,4E,6E)-1,7-bis(1-propylimidazol-2-yl)hepta-1,4,6-trien-3-one?
The IUPAC name of (1E,4E,6E)-1,7-bis(1-propylimidazol-2-yl)hepta-1,4,6-trien-3-one (CID 127026810) is (1E,4E,6E)-1,7-bis(1-propylimidazol-2-yl)hepta-1,4,6-trien-3-one.
What is the SMILES notation for (1E,4E,6E)-1,7-bis(1-propylimidazol-2-yl)hepta-1,4,6-trien-3-one?
The canonical SMILES for (1E,4E,6E)-1,7-bis(1-propylimidazol-2-yl)hepta-1,4,6-trien-3-one is CCCn1ccnc1/C=C/C=C/C(=O)/C=C/c1nccn1CCC.
What is the InChIKey of (1E,4E,6E)-1,7-bis(1-propylimidazol-2-yl)hepta-1,4,6-trien-3-one?
The InChIKey is CLIMBKFDFMSXKK-BISOHRNISA-N. The full InChI is InChI=1S/C19H24N4O/c1-3-13-22-15-11-20-18(22)8-6-5-7-17(24)9-10-19-21-12-16-23(19)14-4-2/h5-12,15-16H,3-4,13-14H2,1-2H3/b7-5+,8-6+,10-9+.
What are the key properties of (1E,4E,6E)-1,7-bis(1-propylimidazol-2-yl)hepta-1,4,6-trien-3-one?
(1E,4E,6E)-1,7-bis(1-propylimidazol-2-yl)hepta-1,4,6-trien-3-one has a molecular weight of 324.43 g/mol, XLogP of 3.75, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E,6E)-1,7-bis(1-propylimidazol-2-yl)hepta-1,4,6-trien-3-one is sourced from PubChem (CID 127026810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).