(2Z)-2-[(2E,4E)-3-benzyl-5-[1-[(Z)-1-oxidooxyhex-1-en-3,5-diyn-2-yl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene

C37H28N2O2S — CID 59913738

IUPAC(2Z)-2-[(2E,4E)-3-benzyl-5-[1-[(Z)-1-oxidooxyhex-1-en-3,5-diyn-2-yl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene
SMILESC#CC#C/C(=C/O[O-])[n+]1ccc(/C=C/C(=C/C=C2\Sc3cccc4c3N2CCC4)Cc2ccccc2)c2ccccc21
InChIInChI=1S/C37H28N2O2S/c1-2-3-15-32(27-41-40)38-25-23-30(33-16-7-8-17-34(33)38)21-19-29(26-28-11-5-4-6-12-28)20-22-36-39-24-10-14-31-13-9-18-35(42-36)37(31)39/h1,4-9,11-13,16-23,25,27H,10,14,24,26H2/b32-27-
InChIKeyJFBGIBWSAVBETG-MXNGAVTRSA-N
MW564.71 g/mol
LogP6.44
Rot. Bonds7

About (2Z)-2-[(2E,4E)-3-benzyl-5-[1-[(Z)-1-oxidooxyhex-1-en-3,5-diyn-2-yl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene

(2Z)-2-[(2E,4E)-3-benzyl-5-[1-[(Z)-1-oxidooxyhex-1-en-3,5-diyn-2-yl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene (PubChem CID 59913738) has the molecular formula C37H28N2O2S and a molecular weight of 564.71 g/mol. Its IUPAC name is (2Z)-2-[(2E,4E)-3-benzyl-5-[1-[(Z)-1-oxidooxyhex-1-en-3,5-diyn-2-yl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene.

Molecular Properties

Compound Name(2Z)-2-[(2E,4E)-3-benzyl-5-[1-[(Z)-1-oxidooxyhex-1-en-3,5-diyn-2-yl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene
PubChem CID59913738
Molecular FormulaC37H28N2O2S
Molecular Weight564.71 g/mol
Exact Mass564.19
IUPAC Name(2Z)-2-[(2E,4E)-3-benzyl-5-[1-[(Z)-1-oxidooxyhex-1-en-3,5-diyn-2-yl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene
SMILESC#CC#C/C(=C/O[O-])[n+]1ccc(/C=C/C(=C/C=C2\Sc3cccc4c3N2CCC4)Cc2ccccc2)c2ccccc21
InChIInChI=1S/C37H28N2O2S/c1-2-3-15-32(27-41-40)38-25-23-30(33-16-7-8-17-34(33)38)21-19-29(26-28-11-5-4-6-12-28)20-22-36-39-24-10-14-31-13-9-18-35(42-36)37(31)39/h1,4-9,11-13,16-23,25,27H,10,14,24,26H2/b32-27-
InChIKeyJFBGIBWSAVBETG-MXNGAVTRSA-N
XLogP6.44
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.71
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2Z)-2-[(2E,4E)-3-benzyl-5-[1-[(Z)-1-oxidooxyhex-1-en-3,5-diyn-2-yl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2E,4E)-3-benzyl-5-[1-[(Z)-1-oxidooxyhex-1-en-3,5-diyn-2-yl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene?
The IUPAC name of (2Z)-2-[(2E,4E)-3-benzyl-5-[1-[(Z)-1-oxidooxyhex-1-en-3,5-diyn-2-yl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene (CID 59913738) is (2Z)-2-[(2E,4E)-3-benzyl-5-[1-[(Z)-1-oxidooxyhex-1-en-3,5-diyn-2-yl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene.
What is the SMILES notation for (2Z)-2-[(2E,4E)-3-benzyl-5-[1-[(Z)-1-oxidooxyhex-1-en-3,5-diyn-2-yl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene?
The canonical SMILES for (2Z)-2-[(2E,4E)-3-benzyl-5-[1-[(Z)-1-oxidooxyhex-1-en-3,5-diyn-2-yl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene is C#CC#C/C(=C/O[O-])[n+]1ccc(/C=C/C(=C/C=C2\Sc3cccc4c3N2CCC4)Cc2ccccc2)c2ccccc21.
What is the InChIKey of (2Z)-2-[(2E,4E)-3-benzyl-5-[1-[(Z)-1-oxidooxyhex-1-en-3,5-diyn-2-yl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene?
The InChIKey is JFBGIBWSAVBETG-MXNGAVTRSA-N. The full InChI is InChI=1S/C37H28N2O2S/c1-2-3-15-32(27-41-40)38-25-23-30(33-16-7-8-17-34(33)38)21-19-29(26-28-11-5-4-6-12-28)20-22-36-39-24-10-14-31-13-9-18-35(42-36)37(31)39/h1,4-9,11-13,16-23,25,27H,10,14,24,26H2/b32-27-.
What are the key properties of (2Z)-2-[(2E,4E)-3-benzyl-5-[1-[(Z)-1-oxidooxyhex-1-en-3,5-diyn-2-yl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene?
(2Z)-2-[(2E,4E)-3-benzyl-5-[1-[(Z)-1-oxidooxyhex-1-en-3,5-diyn-2-yl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene has a molecular weight of 564.71 g/mol, XLogP of 6.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2E,4E)-3-benzyl-5-[1-[(Z)-1-oxidooxyhex-1-en-3,5-diyn-2-yl]quinolin-1-ium-4-yl]penta-2,4-dienylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene is sourced from PubChem (CID 59913738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).