(1E,3E,6E,8E)-1,9-bis[1-(2-methylpropyl)imidazol-2-yl]nona-1,3,6,8-tetraen-5-one

C23H30N4O — CID 155530788

IUPAC(1E,3E,6E,8E)-1,9-bis[1-(2-methylpropyl)imidazol-2-yl]nona-1,3,6,8-tetraen-5-one
SMILESCC(C)Cn1ccnc1/C=C/C=C/C(=O)/C=C/C=C/c1nccn1CC(C)C
InChIInChI=1S/C23H30N4O/c1-19(2)17-26-15-13-24-22(26)11-7-5-9-21(28)10-6-8-12-23-25-14-16-27(23)18-20(3)4/h5-16,19-20H,17-18H2,1-4H3/b9-5+,10-6+,11-7+,12-8+
InChIKeyNFUUMFITNKBLGM-HFBXSBKTSA-N
MW378.52 g/mol
LogP4.80
Rot. Bonds10

About (1E,3E,6E,8E)-1,9-bis[1-(2-methylpropyl)imidazol-2-yl]nona-1,3,6,8-tetraen-5-one

(1E,3E,6E,8E)-1,9-bis[1-(2-methylpropyl)imidazol-2-yl]nona-1,3,6,8-tetraen-5-one (PubChem CID 155530788) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is (1E,3E,6E,8E)-1,9-bis[1-(2-methylpropyl)imidazol-2-yl]nona-1,3,6,8-tetraen-5-one.

Molecular Properties

Compound Name(1E,3E,6E,8E)-1,9-bis[1-(2-methylpropyl)imidazol-2-yl]nona-1,3,6,8-tetraen-5-one
PubChem CID155530788
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name(1E,3E,6E,8E)-1,9-bis[1-(2-methylpropyl)imidazol-2-yl]nona-1,3,6,8-tetraen-5-one
SMILESCC(C)Cn1ccnc1/C=C/C=C/C(=O)/C=C/C=C/c1nccn1CC(C)C
InChIInChI=1S/C23H30N4O/c1-19(2)17-26-15-13-24-22(26)11-7-5-9-21(28)10-6-8-12-23-25-14-16-27(23)18-20(3)4/h5-16,19-20H,17-18H2,1-4H3/b9-5+,10-6+,11-7+,12-8+
InChIKeyNFUUMFITNKBLGM-HFBXSBKTSA-N
XLogP4.80
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.80
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,3E,6E,8E)-1,9-bis[1-(2-methylpropyl)imidazol-2-yl]nona-1,3,6,8-tetraen-5-one?
The IUPAC name of (1E,3E,6E,8E)-1,9-bis[1-(2-methylpropyl)imidazol-2-yl]nona-1,3,6,8-tetraen-5-one (CID 155530788) is (1E,3E,6E,8E)-1,9-bis[1-(2-methylpropyl)imidazol-2-yl]nona-1,3,6,8-tetraen-5-one.
What is the SMILES notation for (1E,3E,6E,8E)-1,9-bis[1-(2-methylpropyl)imidazol-2-yl]nona-1,3,6,8-tetraen-5-one?
The canonical SMILES for (1E,3E,6E,8E)-1,9-bis[1-(2-methylpropyl)imidazol-2-yl]nona-1,3,6,8-tetraen-5-one is CC(C)Cn1ccnc1/C=C/C=C/C(=O)/C=C/C=C/c1nccn1CC(C)C.
What is the InChIKey of (1E,3E,6E,8E)-1,9-bis[1-(2-methylpropyl)imidazol-2-yl]nona-1,3,6,8-tetraen-5-one?
The InChIKey is NFUUMFITNKBLGM-HFBXSBKTSA-N. The full InChI is InChI=1S/C23H30N4O/c1-19(2)17-26-15-13-24-22(26)11-7-5-9-21(28)10-6-8-12-23-25-14-16-27(23)18-20(3)4/h5-16,19-20H,17-18H2,1-4H3/b9-5+,10-6+,11-7+,12-8+.
What are the key properties of (1E,3E,6E,8E)-1,9-bis[1-(2-methylpropyl)imidazol-2-yl]nona-1,3,6,8-tetraen-5-one?
(1E,3E,6E,8E)-1,9-bis[1-(2-methylpropyl)imidazol-2-yl]nona-1,3,6,8-tetraen-5-one has a molecular weight of 378.52 g/mol, XLogP of 4.80, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,6E,8E)-1,9-bis[1-(2-methylpropyl)imidazol-2-yl]nona-1,3,6,8-tetraen-5-one is sourced from PubChem (CID 155530788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).