(Z)-3-[4-bromo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-1,4-dimethoxy-1,4-dioxobut-2-en-2-olate

C22H18BrNO6 — CID 54742419

IUPAC(Z)-3-[4-bromo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-1,4-dimethoxy-1,4-dioxobut-2-en-2-olate
SMILESCOC(=O)/C([O-])=C(\C(=O)OC)[n+]1cc2ccccc2c(Br)c1-c1ccc(OC)cc1
InChIInChI=1S/C22H18BrNO6/c1-28-15-10-8-13(9-11-15)18-17(23)16-7-5-4-6-14(16)12-24(18)19(21(26)29-2)20(25)22(27)30-3/h4-12H,1-3H3
InChIKeyVPUKVIBFOAOTFQ-UHFFFAOYSA-N
MW472.29 g/mol
LogP2.44
Rot. Bonds5

About (Z)-3-[4-bromo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-1,4-dimethoxy-1,4-dioxobut-2-en-2-olate

(Z)-3-[4-bromo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-1,4-dimethoxy-1,4-dioxobut-2-en-2-olate (PubChem CID 54742419) has the molecular formula C22H18BrNO6 and a molecular weight of 472.29 g/mol. Its IUPAC name is (Z)-3-[4-bromo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-1,4-dimethoxy-1,4-dioxobut-2-en-2-olate.

Molecular Properties

Compound Name(Z)-3-[4-bromo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-1,4-dimethoxy-1,4-dioxobut-2-en-2-olate
PubChem CID54742419
Molecular FormulaC22H18BrNO6
Molecular Weight472.29 g/mol
Exact Mass471.03
IUPAC Name(Z)-3-[4-bromo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-1,4-dimethoxy-1,4-dioxobut-2-en-2-olate
SMILESCOC(=O)/C([O-])=C(\C(=O)OC)[n+]1cc2ccccc2c(Br)c1-c1ccc(OC)cc1
InChIInChI=1S/C22H18BrNO6/c1-28-15-10-8-13(9-11-15)18-17(23)16-7-5-4-6-14(16)12-24(18)19(21(26)29-2)20(25)22(27)30-3/h4-12H,1-3H3
InChIKeyVPUKVIBFOAOTFQ-UHFFFAOYSA-N
XLogP2.44
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.29
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl (Z)-2-[4-bromo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-3-hydroxybut-2-enedioate
CID 54742420
dimethyl (E)-2-hydroxy-3-phenanthridin-5-ium-5-ylbut-2-enedioate
CID 134924666
3,4-bis(4-methoxyphenyl)-2-phenylisoquinolin-2-ium tetrafluoroborate
CID 134913708
3-(4-methoxyphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylic acid
CID 54728573
9,10-dibromo-2-(4-methoxyphenyl)anthracene
CID 59002235
9-bromo-2-methoxyanthracene
CID 11011618
1-(2-bromopyridin-1-ium-1-yl)-2-(4-methoxyphenyl)ethanone
CID 134122097
4-bromo-N-(2,4-dimethoxyphenyl)-3-methoxynaphthalene-2-carboxamide
CID 2235743
methyl 2-[4-(4-methoxyphenyl)phenyl]-2-oxoacetate
CID 125477773
methyl 2-[3-methoxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]-2-phenylacetate
CID 632599
(1-bromonaphthalen-2-yl)-(4-methoxyphenyl)diazene
CID 572351
methyl (E)-3-(4-methoxyphenyl)-2-methyl-3-phenylprop-2-enoate
CID 101149814

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-bromo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-1,4-dimethoxy-1,4-dioxobut-2-en-2-olate?
The IUPAC name of (Z)-3-[4-bromo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-1,4-dimethoxy-1,4-dioxobut-2-en-2-olate (CID 54742419) is (Z)-3-[4-bromo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-1,4-dimethoxy-1,4-dioxobut-2-en-2-olate.
What is the SMILES notation for (Z)-3-[4-bromo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-1,4-dimethoxy-1,4-dioxobut-2-en-2-olate?
The canonical SMILES for (Z)-3-[4-bromo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-1,4-dimethoxy-1,4-dioxobut-2-en-2-olate is COC(=O)/C([O-])=C(\C(=O)OC)[n+]1cc2ccccc2c(Br)c1-c1ccc(OC)cc1.
What is the InChIKey of (Z)-3-[4-bromo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-1,4-dimethoxy-1,4-dioxobut-2-en-2-olate?
The InChIKey is VPUKVIBFOAOTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrNO6/c1-28-15-10-8-13(9-11-15)18-17(23)16-7-5-4-6-14(16)12-24(18)19(21(26)29-2)20(25)22(27)30-3/h4-12H,1-3H3.
What are the key properties of (Z)-3-[4-bromo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-1,4-dimethoxy-1,4-dioxobut-2-en-2-olate?
(Z)-3-[4-bromo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-1,4-dimethoxy-1,4-dioxobut-2-en-2-olate has a molecular weight of 472.29 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-bromo-3-(4-methoxyphenyl)isoquinolin-2-ium-2-yl]-1,4-dimethoxy-1,4-dioxobut-2-en-2-olate is sourced from PubChem (CID 54742419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).