(1E,5E)-6-(1-ethylquinolin-1-ium-2-yl)-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-1-hydroxyhexa-1,5-diene-3,4-dione

C29H27N2O3+ — CID 173492811

IUPAC(1E,5E)-6-(1-ethylquinolin-1-ium-2-yl)-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-1-hydroxyhexa-1,5-diene-3,4-dione
SMILESCCN1/C(=C/C(=C\O)C(=O)C(=O)/C=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21
InChIInChI=1S/C29H26N2O3/c1-3-30-24(15-13-21-9-5-7-11-26(21)30)17-18-28(33)29(34)23(20-32)19-25-16-14-22-10-6-8-12-27(22)31(25)4-2/h5-20H,3-4H2,1-2H3/p+1/b18-17+,25-19+
InChIKeyCHDQKIYOQARZNC-BRDMOXESSA-O
MW451.55 g/mol
LogP5.18
Rot. Bonds7

About (1E,5E)-6-(1-ethylquinolin-1-ium-2-yl)-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-1-hydroxyhexa-1,5-diene-3,4-dione

(1E,5E)-6-(1-ethylquinolin-1-ium-2-yl)-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-1-hydroxyhexa-1,5-diene-3,4-dione (PubChem CID 173492811) has the molecular formula C29H27N2O3+ and a molecular weight of 451.55 g/mol. Its IUPAC name is (1E,5E)-6-(1-ethylquinolin-1-ium-2-yl)-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-1-hydroxyhexa-1,5-diene-3,4-dione.

Molecular Properties

Compound Name(1E,5E)-6-(1-ethylquinolin-1-ium-2-yl)-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-1-hydroxyhexa-1,5-diene-3,4-dione
PubChem CID173492811
Molecular FormulaC29H27N2O3+
Molecular Weight451.55 g/mol
Exact Mass451.20
IUPAC Name(1E,5E)-6-(1-ethylquinolin-1-ium-2-yl)-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-1-hydroxyhexa-1,5-diene-3,4-dione
SMILESCCN1/C(=C/C(=C\O)C(=O)C(=O)/C=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21
InChIInChI=1S/C29H26N2O3/c1-3-30-24(15-13-21-9-5-7-11-26(21)30)17-18-28(33)29(34)23(20-32)19-25-16-14-22-10-6-8-12-27(22)31(25)4-2/h5-20H,3-4H2,1-2H3/p+1/b18-17+,25-19+
InChIKeyCHDQKIYOQARZNC-BRDMOXESSA-O
XLogP5.18
TPSA61.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.55
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,5E)-6-(1-ethylquinolin-1-ium-2-yl)-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-1-hydroxyhexa-1,5-diene-3,4-dione?
The IUPAC name of (1E,5E)-6-(1-ethylquinolin-1-ium-2-yl)-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-1-hydroxyhexa-1,5-diene-3,4-dione (CID 173492811) is (1E,5E)-6-(1-ethylquinolin-1-ium-2-yl)-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-1-hydroxyhexa-1,5-diene-3,4-dione.
What is the SMILES notation for (1E,5E)-6-(1-ethylquinolin-1-ium-2-yl)-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-1-hydroxyhexa-1,5-diene-3,4-dione?
The canonical SMILES for (1E,5E)-6-(1-ethylquinolin-1-ium-2-yl)-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-1-hydroxyhexa-1,5-diene-3,4-dione is CCN1/C(=C/C(=C\O)C(=O)C(=O)/C=C/c2ccc3ccccc3[n+]2CC)C=Cc2ccccc21.
What is the InChIKey of (1E,5E)-6-(1-ethylquinolin-1-ium-2-yl)-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-1-hydroxyhexa-1,5-diene-3,4-dione?
The InChIKey is CHDQKIYOQARZNC-BRDMOXESSA-O. The full InChI is InChI=1S/C29H26N2O3/c1-3-30-24(15-13-21-9-5-7-11-26(21)30)17-18-28(33)29(34)23(20-32)19-25-16-14-22-10-6-8-12-27(22)31(25)4-2/h5-20H,3-4H2,1-2H3/p+1/b18-17+,25-19+.
What are the key properties of (1E,5E)-6-(1-ethylquinolin-1-ium-2-yl)-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-1-hydroxyhexa-1,5-diene-3,4-dione?
(1E,5E)-6-(1-ethylquinolin-1-ium-2-yl)-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-1-hydroxyhexa-1,5-diene-3,4-dione has a molecular weight of 451.55 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,5E)-6-(1-ethylquinolin-1-ium-2-yl)-2-[(E)-(1-ethylquinolin-2-ylidene)methyl]-1-hydroxyhexa-1,5-diene-3,4-dione is sourced from PubChem (CID 173492811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).