bis[[4-(1,3-dioxoisoindol-2-yl)phenyl]methoxy]-oxoazanium

C30H20N3O7+ — CID 68785758

IUPACbis[[4-(1,3-dioxoisoindol-2-yl)phenyl]methoxy]-oxoazanium
SMILESO=C1c2ccccc2C(=O)N1c1ccc(CO[N+](=O)OCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C30H20N3O7/c34-27-23-5-1-2-6-24(23)28(35)31(27)21-13-9-19(10-14-21)17-39-33(38)40-18-20-11-15-22(16-12-20)32-29(36)25-7-3-4-8-26(25)30(32)37/h1-16H,17-18H2/q+1
InChIKeyCPBCPZLYBFDFIQ-UHFFFAOYSA-N
MW534.50 g/mol
LogP4.63
Rot. Bonds8

About bis[[4-(1,3-dioxoisoindol-2-yl)phenyl]methoxy]-oxoazanium

bis[[4-(1,3-dioxoisoindol-2-yl)phenyl]methoxy]-oxoazanium (PubChem CID 68785758) has the molecular formula C30H20N3O7+ and a molecular weight of 534.50 g/mol. Its IUPAC name is bis[[4-(1,3-dioxoisoindol-2-yl)phenyl]methoxy]-oxoazanium.

Molecular Properties

Compound Namebis[[4-(1,3-dioxoisoindol-2-yl)phenyl]methoxy]-oxoazanium
PubChem CID68785758
Molecular FormulaC30H20N3O7+
Molecular Weight534.50 g/mol
Exact Mass534.13
IUPAC Namebis[[4-(1,3-dioxoisoindol-2-yl)phenyl]methoxy]-oxoazanium
SMILESO=C1c2ccccc2C(=O)N1c1ccc(CO[N+](=O)OCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1
InChIInChI=1S/C30H20N3O7/c34-27-23-5-1-2-6-24(23)28(35)31(27)21-13-9-19(10-14-21)17-39-33(38)40-18-20-11-15-22(16-12-20)32-29(36)25-7-3-4-8-26(25)30(32)37/h1-16H,17-18H2/q+1
InChIKeyCPBCPZLYBFDFIQ-UHFFFAOYSA-N
XLogP4.63
TPSA113.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.50
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl nitrate
CID 42634898
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
2-[4-[2-(4-methoxyphenyl)ethyl]phenyl]isoindole-1,3-dione
CID 44537911
2-[4-(pyridin-4-ylmethoxy)phenyl]isoindole-1,3-dione
CID 168518179
[4-(1,3-dioxoisoindol-2-yl)phenyl]methylphosphonic acid
CID 19018245
2-[4-(ethylaminomethyl)phenyl]isoindole-1,3-dione
CID 106913246
3-[4-(1,3-dioxoisoindol-2-yl)phenyl]propanoic acid
CID 17341627
2-(4-phenoxyphenyl)isoindole-1,3-dione
CID 765459
1-benzyl-3-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]urea
CID 66491140
2-[[4-(1,3-dioxoisoindol-2-yl)phenyl]methyl]-2-ethylbutanoic acid
CID 67900422
methanamine;2-phenylisoindole-1,3-dione;propane
CID 171823860
2-[4-(4-methoxyphenyl)phenyl]isoindole-1,3-dione
CID 123891314

Frequently Asked Questions

What is the IUPAC name of bis[[4-(1,3-dioxoisoindol-2-yl)phenyl]methoxy]-oxoazanium?
The IUPAC name of bis[[4-(1,3-dioxoisoindol-2-yl)phenyl]methoxy]-oxoazanium (CID 68785758) is bis[[4-(1,3-dioxoisoindol-2-yl)phenyl]methoxy]-oxoazanium.
What is the SMILES notation for bis[[4-(1,3-dioxoisoindol-2-yl)phenyl]methoxy]-oxoazanium?
The canonical SMILES for bis[[4-(1,3-dioxoisoindol-2-yl)phenyl]methoxy]-oxoazanium is O=C1c2ccccc2C(=O)N1c1ccc(CO[N+](=O)OCc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1.
What is the InChIKey of bis[[4-(1,3-dioxoisoindol-2-yl)phenyl]methoxy]-oxoazanium?
The InChIKey is CPBCPZLYBFDFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N3O7/c34-27-23-5-1-2-6-24(23)28(35)31(27)21-13-9-19(10-14-21)17-39-33(38)40-18-20-11-15-22(16-12-20)32-29(36)25-7-3-4-8-26(25)30(32)37/h1-16H,17-18H2/q+1.
What are the key properties of bis[[4-(1,3-dioxoisoindol-2-yl)phenyl]methoxy]-oxoazanium?
bis[[4-(1,3-dioxoisoindol-2-yl)phenyl]methoxy]-oxoazanium has a molecular weight of 534.50 g/mol, XLogP of 4.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[4-(1,3-dioxoisoindol-2-yl)phenyl]methoxy]-oxoazanium is sourced from PubChem (CID 68785758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).