(3Z)-7,8-dimethoxy-3-[[1-[(2-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide

C25H24BrNO5 — CID 122193617

IUPAC(3Z)-7,8-dimethoxy-3-[[1-[(2-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide
SMILESCOc1ccccc1C[n+]1ccc(/C=C2\OCc3c(ccc(OC)c3OC)C2=O)cc1.[Br-]
InChIInChI=1S/C25H24NO5.BrH/c1-28-21-7-5-4-6-18(21)15-26-12-10-17(11-13-26)14-23-24(27)19-8-9-22(29-2)25(30-3)20(19)16-31-23;/h4-14H,15-16H2,1-3H3;1H/q+1;/p-1/b23-14-;
InChIKeyMVNYSGFWRIUMIO-BJMORVNCSA-M
MW498.37 g/mol
LogP0.81
Rot. Bonds6

About (3Z)-7,8-dimethoxy-3-[[1-[(2-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide

(3Z)-7,8-dimethoxy-3-[[1-[(2-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide (PubChem CID 122193617) has the molecular formula C25H24BrNO5 and a molecular weight of 498.37 g/mol. Its IUPAC name is (3Z)-7,8-dimethoxy-3-[[1-[(2-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide.

Molecular Properties

Compound Name(3Z)-7,8-dimethoxy-3-[[1-[(2-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide
PubChem CID122193617
Molecular FormulaC25H24BrNO5
Molecular Weight498.37 g/mol
Exact Mass497.08
IUPAC Name(3Z)-7,8-dimethoxy-3-[[1-[(2-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide
SMILESCOc1ccccc1C[n+]1ccc(/C=C2\OCc3c(ccc(OC)c3OC)C2=O)cc1.[Br-]
InChIInChI=1S/C25H24NO5.BrH/c1-28-21-7-5-4-6-18(21)15-26-12-10-17(11-13-26)14-23-24(27)19-8-9-22(29-2)25(30-3)20(19)16-31-23;/h4-14H,15-16H2,1-3H3;1H/q+1;/p-1/b23-14-;
InChIKeyMVNYSGFWRIUMIO-BJMORVNCSA-M
XLogP0.81
TPSA57.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.37
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 (3Z)-7,8-dimethoxy-3-[[1-[(2-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide?
The IUPAC name of (3Z)-7,8-dimethoxy-3-[[1-[(2-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide (CID 122193617) is (3Z)-7,8-dimethoxy-3-[[1-[(2-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide.
What is the SMILES notation for (3Z)-7,8-dimethoxy-3-[[1-[(2-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide?
The canonical SMILES for (3Z)-7,8-dimethoxy-3-[[1-[(2-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide is COc1ccccc1C[n+]1ccc(/C=C2\OCc3c(ccc(OC)c3OC)C2=O)cc1.[Br-].
What is the InChIKey of (3Z)-7,8-dimethoxy-3-[[1-[(2-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide?
The InChIKey is MVNYSGFWRIUMIO-BJMORVNCSA-M. The full InChI is InChI=1S/C25H24NO5.BrH/c1-28-21-7-5-4-6-18(21)15-26-12-10-17(11-13-26)14-23-24(27)19-8-9-22(29-2)25(30-3)20(19)16-31-23;/h4-14H,15-16H2,1-3H3;1H/q+1;/p-1/b23-14-;.
What are the key properties of (3Z)-7,8-dimethoxy-3-[[1-[(2-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide?
(3Z)-7,8-dimethoxy-3-[[1-[(2-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide has a molecular weight of 498.37 g/mol, XLogP of 0.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-7,8-dimethoxy-3-[[1-[(2-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide is sourced from PubChem (CID 122193617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).