(2Z)-2-[(1-benzyl-2-chloro-7-methoxyquinolin-1-ium-4-yl)methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene

C28H24ClN2OS+ — CID 59482926

IUPAC(2Z)-2-[(1-benzyl-2-chloro-7-methoxyquinolin-1-ium-4-yl)methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene
SMILESCOc1ccc2c(/C=C3\Sc4cccc5c4N3CCC5)cc(Cl)[n+](Cc3ccccc3)c2c1
InChIInChI=1S/C28H24ClN2OS/c1-32-22-12-13-23-21(15-26(29)31(24(23)17-22)18-19-7-3-2-4-8-19)16-27-30-14-6-10-20-9-5-11-25(33-27)28(20)30/h2-5,7-9,11-13,15-17H,6,10,14,18H2,1H3/q+1
InChIKeyDDLKNKMTDMJYBW-UHFFFAOYSA-N
MW472.03 g/mol
LogP6.69
Rot. Bonds4

About (2Z)-2-[(1-benzyl-2-chloro-7-methoxyquinolin-1-ium-4-yl)methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene

(2Z)-2-[(1-benzyl-2-chloro-7-methoxyquinolin-1-ium-4-yl)methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene (PubChem CID 59482926) has the molecular formula C28H24ClN2OS+ and a molecular weight of 472.03 g/mol. Its IUPAC name is (2Z)-2-[(1-benzyl-2-chloro-7-methoxyquinolin-1-ium-4-yl)methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene.

Molecular Properties

Compound Name(2Z)-2-[(1-benzyl-2-chloro-7-methoxyquinolin-1-ium-4-yl)methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene
PubChem CID59482926
Molecular FormulaC28H24ClN2OS+
Molecular Weight472.03 g/mol
Exact Mass471.13
IUPAC Name(2Z)-2-[(1-benzyl-2-chloro-7-methoxyquinolin-1-ium-4-yl)methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene
SMILESCOc1ccc2c(/C=C3\Sc4cccc5c4N3CCC5)cc(Cl)[n+](Cc3ccccc3)c2c1
InChIInChI=1S/C28H24ClN2OS/c1-32-22-12-13-23-21(15-26(29)31(24(23)17-22)18-19-7-3-2-4-8-19)16-27-30-14-6-10-20-9-5-11-25(33-27)28(20)30/h2-5,7-9,11-13,15-17H,6,10,14,18H2,1H3/q+1
InChIKeyDDLKNKMTDMJYBW-UHFFFAOYSA-N
XLogP6.69
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.03
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(1-benzyl-2-chloro-7-methoxyquinolin-1-ium-4-yl)methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene?
The IUPAC name of (2Z)-2-[(1-benzyl-2-chloro-7-methoxyquinolin-1-ium-4-yl)methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene (CID 59482926) is (2Z)-2-[(1-benzyl-2-chloro-7-methoxyquinolin-1-ium-4-yl)methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene.
What is the SMILES notation for (2Z)-2-[(1-benzyl-2-chloro-7-methoxyquinolin-1-ium-4-yl)methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene?
The canonical SMILES for (2Z)-2-[(1-benzyl-2-chloro-7-methoxyquinolin-1-ium-4-yl)methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene is COc1ccc2c(/C=C3\Sc4cccc5c4N3CCC5)cc(Cl)[n+](Cc3ccccc3)c2c1.
What is the InChIKey of (2Z)-2-[(1-benzyl-2-chloro-7-methoxyquinolin-1-ium-4-yl)methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene?
The InChIKey is DDLKNKMTDMJYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN2OS/c1-32-22-12-13-23-21(15-26(29)31(24(23)17-22)18-19-7-3-2-4-8-19)16-27-30-14-6-10-20-9-5-11-25(33-27)28(20)30/h2-5,7-9,11-13,15-17H,6,10,14,18H2,1H3/q+1.
What are the key properties of (2Z)-2-[(1-benzyl-2-chloro-7-methoxyquinolin-1-ium-4-yl)methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene?
(2Z)-2-[(1-benzyl-2-chloro-7-methoxyquinolin-1-ium-4-yl)methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene has a molecular weight of 472.03 g/mol, XLogP of 6.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(1-benzyl-2-chloro-7-methoxyquinolin-1-ium-4-yl)methylidene]-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene is sourced from PubChem (CID 59482926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).