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

C24H22BrNO4 — CID 122193609

IUPAC(3Z)-3-[(1-benzylpyridin-1-ium-4-yl)methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide
SMILESCOc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3ccccc3)cc1)C2=O.[Br-]
InChIInChI=1S/C24H22NO4.BrH/c1-27-21-9-8-19-20(24(21)28-2)16-29-22(23(19)26)14-17-10-12-25(13-11-17)15-18-6-4-3-5-7-18;/h3-14H,15-16H2,1-2H3;1H/q+1;/p-1/b22-14-;
InChIKeyKGIRVUJWIWXLJX-YDHFHHHVSA-M
MW468.35 g/mol
LogP0.80
Rot. Bonds5

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

(3Z)-3-[(1-benzylpyridin-1-ium-4-yl)methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide (PubChem CID 122193609) has the molecular formula C24H22BrNO4 and a molecular weight of 468.35 g/mol. Its IUPAC name is (3Z)-3-[(1-benzylpyridin-1-ium-4-yl)methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide.

Molecular Properties

Compound Name(3Z)-3-[(1-benzylpyridin-1-ium-4-yl)methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide
PubChem CID122193609
Molecular FormulaC24H22BrNO4
Molecular Weight468.35 g/mol
Exact Mass467.07
IUPAC Name(3Z)-3-[(1-benzylpyridin-1-ium-4-yl)methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide
SMILESCOc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3ccccc3)cc1)C2=O.[Br-]
InChIInChI=1S/C24H22NO4.BrH/c1-27-21-9-8-19-20(24(21)28-2)16-29-22(23(19)26)14-17-10-12-25(13-11-17)15-18-6-4-3-5-7-18;/h3-14H,15-16H2,1-2H3;1H/q+1;/p-1/b22-14-;
InChIKeyKGIRVUJWIWXLJX-YDHFHHHVSA-M
XLogP0.80
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.35
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-3-[(1-benzylpyridin-1-ium-4-yl)methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide?
The IUPAC name of (3Z)-3-[(1-benzylpyridin-1-ium-4-yl)methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide (CID 122193609) is (3Z)-3-[(1-benzylpyridin-1-ium-4-yl)methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide.
What is the SMILES notation for (3Z)-3-[(1-benzylpyridin-1-ium-4-yl)methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide?
The canonical SMILES for (3Z)-3-[(1-benzylpyridin-1-ium-4-yl)methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide is COc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3ccccc3)cc1)C2=O.[Br-].
What is the InChIKey of (3Z)-3-[(1-benzylpyridin-1-ium-4-yl)methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide?
The InChIKey is KGIRVUJWIWXLJX-YDHFHHHVSA-M. The full InChI is InChI=1S/C24H22NO4.BrH/c1-27-21-9-8-19-20(24(21)28-2)16-29-22(23(19)26)14-17-10-12-25(13-11-17)15-18-6-4-3-5-7-18;/h3-14H,15-16H2,1-2H3;1H/q+1;/p-1/b22-14-;.
What are the key properties of (3Z)-3-[(1-benzylpyridin-1-ium-4-yl)methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide?
(3Z)-3-[(1-benzylpyridin-1-ium-4-yl)methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide has a molecular weight of 468.35 g/mol, XLogP of 0.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(1-benzylpyridin-1-ium-4-yl)methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide is sourced from PubChem (CID 122193609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).