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

C24H21BrClNO4 — CID 122193623

IUPAC(3Z)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide
SMILESCOc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3ccccc3Cl)cc1)C2=O.[Br-]
InChIInChI=1S/C24H21ClNO4.BrH/c1-28-21-8-7-18-19(24(21)29-2)15-30-22(23(18)27)13-16-9-11-26(12-10-16)14-17-5-3-4-6-20(17)25;/h3-13H,14-15H2,1-2H3;1H/q+1;/p-1/b22-13-;
InChIKeyJTNDQEHNJUIOMS-BWLGBDCWSA-M
MW502.79 g/mol
LogP1.45
Rot. Bonds5

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

(3Z)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide (PubChem CID 122193623) has the molecular formula C24H21BrClNO4 and a molecular weight of 502.79 g/mol. Its IUPAC name is (3Z)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide.

Molecular Properties

Compound Name(3Z)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide
PubChem CID122193623
Molecular FormulaC24H21BrClNO4
Molecular Weight502.79 g/mol
Exact Mass501.03
IUPAC Name(3Z)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide
SMILESCOc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3ccccc3Cl)cc1)C2=O.[Br-]
InChIInChI=1S/C24H21ClNO4.BrH/c1-28-21-8-7-18-19(24(21)29-2)15-30-22(23(18)27)13-16-9-11-26(12-10-16)14-17-5-3-4-6-20(17)25;/h3-13H,14-15H2,1-2H3;1H/q+1;/p-1/b22-13-;
InChIKeyJTNDQEHNJUIOMS-BWLGBDCWSA-M
XLogP1.45
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.79
LogP ≤ 51.45
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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Related Compounds

(3Z)-3-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-6,7-dimethoxy-1H-isochromen-4-one bromide
CID 168283546
[2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2435626
2-(3,5-Dichloro-4-pyridinyl)-1-[3,4-dimethoxy-2-(phenylmethoxy)phenyl]ethanone
CID 24959218
2-(3,5-Dichloro-pyridin-4-yl)-1-(3,4-dimethoxy-2-phenethyloxy-phenyl)-ethanone
CID 24959219
2-(3,5-Dichloro-4-pyridinyl)-1-[3,4-dimethoxy-2-(3-phenylpropoxy)phenyl]ethanone
CID 24959954
2-[[3-Acetyl-1-[(3-chlorophenyl)methyl]pyridin-1-ium-4-yl]methyl]-5,6-dimethoxy-indan-1-one bromide
CID 118558025
(3Z)-3-[(1-benzylpyridin-1-ium-4-yl)methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide
CID 122193609
(3Z)-7,8-dimethoxy-3-[[1-[(2-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide
CID 122193617
(3Z)-7,8-dimethoxy-3-[[1-[(3-methoxyphenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-isochromen-4-one bromide
CID 122193619
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl 2-chloropyridine-3-carboxylate
CID 5185679
(3Z)-3-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide
CID 122193611
(3Z)-3-[[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide
CID 122193613

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide?
The IUPAC name of (3Z)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide (CID 122193623) is (3Z)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide.
What is the SMILES notation for (3Z)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide?
The canonical SMILES for (3Z)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide is COc1ccc2c(c1OC)CO/C(=C\c1cc[n+](Cc3ccccc3Cl)cc1)C2=O.[Br-].
What is the InChIKey of (3Z)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide?
The InChIKey is JTNDQEHNJUIOMS-BWLGBDCWSA-M. The full InChI is InChI=1S/C24H21ClNO4.BrH/c1-28-21-8-7-18-19(24(21)29-2)15-30-22(23(18)27)13-16-9-11-26(12-10-16)14-17-5-3-4-6-20(17)25;/h3-13H,14-15H2,1-2H3;1H/q+1;/p-1/b22-13-;.
What are the key properties of (3Z)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide?
(3Z)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide has a molecular weight of 502.79 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[1-[(2-chlorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-7,8-dimethoxy-1H-isochromen-4-one bromide is sourced from PubChem (CID 122193623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).