(1E,3E,6E,8E)-1,9-bis(1-butan-2-ylimidazol-2-yl)nona-1,3,6,8-tetraen-5-one

C23H30N4O — CID 155514642

IUPAC(1E,3E,6E,8E)-1,9-bis(1-butan-2-ylimidazol-2-yl)nona-1,3,6,8-tetraen-5-one
SMILESCCC(C)n1ccnc1/C=C/C=C/C(=O)/C=C/C=C/c1nccn1C(C)CC
InChIInChI=1S/C23H30N4O/c1-5-19(3)26-17-15-24-22(26)13-9-7-11-21(28)12-8-10-14-23-25-16-18-27(23)20(4)6-2/h7-20H,5-6H2,1-4H3/b11-7+,12-8+,13-9+,14-10+
InChIKeyCMLBOTMXFVYGFF-DQVHGGFXSA-N
MW378.52 g/mol
LogP5.43
Rot. Bonds10

About (1E,3E,6E,8E)-1,9-bis(1-butan-2-ylimidazol-2-yl)nona-1,3,6,8-tetraen-5-one

(1E,3E,6E,8E)-1,9-bis(1-butan-2-ylimidazol-2-yl)nona-1,3,6,8-tetraen-5-one (PubChem CID 155514642) 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-butan-2-ylimidazol-2-yl)nona-1,3,6,8-tetraen-5-one.

Molecular Properties

Compound Name(1E,3E,6E,8E)-1,9-bis(1-butan-2-ylimidazol-2-yl)nona-1,3,6,8-tetraen-5-one
PubChem CID155514642
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name(1E,3E,6E,8E)-1,9-bis(1-butan-2-ylimidazol-2-yl)nona-1,3,6,8-tetraen-5-one
SMILESCCC(C)n1ccnc1/C=C/C=C/C(=O)/C=C/C=C/c1nccn1C(C)CC
InChIInChI=1S/C23H30N4O/c1-5-19(3)26-17-15-24-22(26)13-9-7-11-21(28)12-8-10-14-23-25-16-18-27(23)20(4)6-2/h7-20H,5-6H2,1-4H3/b11-7+,12-8+,13-9+,14-10+
InChIKeyCMLBOTMXFVYGFF-DQVHGGFXSA-N
XLogP5.43
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 55.43
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-butan-2-ylimidazol-2-yl)nona-1,3,6,8-tetraen-5-one?
The IUPAC name of (1E,3E,6E,8E)-1,9-bis(1-butan-2-ylimidazol-2-yl)nona-1,3,6,8-tetraen-5-one (CID 155514642) is (1E,3E,6E,8E)-1,9-bis(1-butan-2-ylimidazol-2-yl)nona-1,3,6,8-tetraen-5-one.
What is the SMILES notation for (1E,3E,6E,8E)-1,9-bis(1-butan-2-ylimidazol-2-yl)nona-1,3,6,8-tetraen-5-one?
The canonical SMILES for (1E,3E,6E,8E)-1,9-bis(1-butan-2-ylimidazol-2-yl)nona-1,3,6,8-tetraen-5-one is CCC(C)n1ccnc1/C=C/C=C/C(=O)/C=C/C=C/c1nccn1C(C)CC.
What is the InChIKey of (1E,3E,6E,8E)-1,9-bis(1-butan-2-ylimidazol-2-yl)nona-1,3,6,8-tetraen-5-one?
The InChIKey is CMLBOTMXFVYGFF-DQVHGGFXSA-N. The full InChI is InChI=1S/C23H30N4O/c1-5-19(3)26-17-15-24-22(26)13-9-7-11-21(28)12-8-10-14-23-25-16-18-27(23)20(4)6-2/h7-20H,5-6H2,1-4H3/b11-7+,12-8+,13-9+,14-10+.
What are the key properties of (1E,3E,6E,8E)-1,9-bis(1-butan-2-ylimidazol-2-yl)nona-1,3,6,8-tetraen-5-one?
(1E,3E,6E,8E)-1,9-bis(1-butan-2-ylimidazol-2-yl)nona-1,3,6,8-tetraen-5-one has a molecular weight of 378.52 g/mol, XLogP of 5.43, 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-butan-2-ylimidazol-2-yl)nona-1,3,6,8-tetraen-5-one is sourced from PubChem (CID 155514642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).