(5E)-5-[(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)methylidene]-3-[(Z)-(1-ethyl-8H-quinolin-1-ium-7-ylidene)methyl]-4-hydroxycyclopent-3-ene-1,2-dione

C29H28N2O3+2 — CID 166592313

IUPAC(5E)-5-[(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)methylidene]-3-[(Z)-(1-ethyl-8H-quinolin-1-ium-7-ylidene)methyl]-4-hydroxycyclopent-3-ene-1,2-dione
SMILESCC[N+]1=C(/C=C2/C(=O)C(=O)C(/C=C3\C=Cc4ccc[n+](CC)c4C3)=C2O)CCc2ccccc21
InChIInChI=1S/C29H27N2O3/c1-3-30-15-7-9-21-12-11-19(17-26(21)30)16-23-27(32)24(29(34)28(23)33)18-22-14-13-20-8-5-6-10-25(20)31(22)4-2/h5-12,15-16,18H,3-4,13-14,17H2,1-2H3/q+1/p+1/b19-16+,24-18+
InChIKeyFSXYTMFEKXMJPH-COIUIRCOSA-O
MW452.55 g/mol
LogP4.13
Rot. Bonds4

About (5E)-5-[(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)methylidene]-3-[(Z)-(1-ethyl-8H-quinolin-1-ium-7-ylidene)methyl]-4-hydroxycyclopent-3-ene-1,2-dione

(5E)-5-[(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)methylidene]-3-[(Z)-(1-ethyl-8H-quinolin-1-ium-7-ylidene)methyl]-4-hydroxycyclopent-3-ene-1,2-dione (PubChem CID 166592313) has the molecular formula C29H28N2O3+2 and a molecular weight of 452.55 g/mol. Its IUPAC name is (5E)-5-[(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)methylidene]-3-[(Z)-(1-ethyl-8H-quinolin-1-ium-7-ylidene)methyl]-4-hydroxycyclopent-3-ene-1,2-dione.

Molecular Properties

Compound Name(5E)-5-[(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)methylidene]-3-[(Z)-(1-ethyl-8H-quinolin-1-ium-7-ylidene)methyl]-4-hydroxycyclopent-3-ene-1,2-dione
PubChem CID166592313
Molecular FormulaC29H28N2O3+2
Molecular Weight452.55 g/mol
Exact Mass452.21
IUPAC Name(5E)-5-[(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)methylidene]-3-[(Z)-(1-ethyl-8H-quinolin-1-ium-7-ylidene)methyl]-4-hydroxycyclopent-3-ene-1,2-dione
SMILESCC[N+]1=C(/C=C2/C(=O)C(=O)C(/C=C3\C=Cc4ccc[n+](CC)c4C3)=C2O)CCc2ccccc21
InChIInChI=1S/C29H27N2O3/c1-3-30-15-7-9-21-12-11-19(17-26(21)30)16-23-27(32)24(29(34)28(23)33)18-22-14-13-20-8-5-6-10-25(20)31(22)4-2/h5-12,15-16,18H,3-4,13-14,17H2,1-2H3/q+1/p+1/b19-16+,24-18+
InChIKeyFSXYTMFEKXMJPH-COIUIRCOSA-O
XLogP4.13
TPSA61.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)methylidene]-3-[(Z)-(1-ethyl-8H-quinolin-1-ium-7-ylidene)methyl]-4-hydroxycyclopent-3-ene-1,2-dione?
The IUPAC name of (5E)-5-[(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)methylidene]-3-[(Z)-(1-ethyl-8H-quinolin-1-ium-7-ylidene)methyl]-4-hydroxycyclopent-3-ene-1,2-dione (CID 166592313) is (5E)-5-[(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)methylidene]-3-[(Z)-(1-ethyl-8H-quinolin-1-ium-7-ylidene)methyl]-4-hydroxycyclopent-3-ene-1,2-dione.
What is the SMILES notation for (5E)-5-[(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)methylidene]-3-[(Z)-(1-ethyl-8H-quinolin-1-ium-7-ylidene)methyl]-4-hydroxycyclopent-3-ene-1,2-dione?
The canonical SMILES for (5E)-5-[(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)methylidene]-3-[(Z)-(1-ethyl-8H-quinolin-1-ium-7-ylidene)methyl]-4-hydroxycyclopent-3-ene-1,2-dione is CC[N+]1=C(/C=C2/C(=O)C(=O)C(/C=C3\C=Cc4ccc[n+](CC)c4C3)=C2O)CCc2ccccc21.
What is the InChIKey of (5E)-5-[(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)methylidene]-3-[(Z)-(1-ethyl-8H-quinolin-1-ium-7-ylidene)methyl]-4-hydroxycyclopent-3-ene-1,2-dione?
The InChIKey is FSXYTMFEKXMJPH-COIUIRCOSA-O. The full InChI is InChI=1S/C29H27N2O3/c1-3-30-15-7-9-21-12-11-19(17-26(21)30)16-23-27(32)24(29(34)28(23)33)18-22-14-13-20-8-5-6-10-25(20)31(22)4-2/h5-12,15-16,18H,3-4,13-14,17H2,1-2H3/q+1/p+1/b19-16+,24-18+.
What are the key properties of (5E)-5-[(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)methylidene]-3-[(Z)-(1-ethyl-8H-quinolin-1-ium-7-ylidene)methyl]-4-hydroxycyclopent-3-ene-1,2-dione?
(5E)-5-[(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)methylidene]-3-[(Z)-(1-ethyl-8H-quinolin-1-ium-7-ylidene)methyl]-4-hydroxycyclopent-3-ene-1,2-dione has a molecular weight of 452.55 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1-ethyl-3,4-dihydroquinolin-1-ium-2-yl)methylidene]-3-[(Z)-(1-ethyl-8H-quinolin-1-ium-7-ylidene)methyl]-4-hydroxycyclopent-3-ene-1,2-dione is sourced from PubChem (CID 166592313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).