[9-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium

C29H27N2O5+ — CID 58174001

IUPAC[9-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium
SMILESCC/[NH+]=c1\cc2oc3cc(C)c(C)cc3c(-c3ccccc3C(=O)ON3C(=O)CCC3=O)c-2cc1C
InChIInChI=1S/C29H26N2O5/c1-5-30-23-15-25-22(13-18(23)4)28(21-12-16(2)17(3)14-24(21)35-25)19-8-6-7-9-20(19)29(34)36-31-26(32)10-11-27(31)33/h6-9,12-15H,5,10-11H2,1-4H3/p+1/b30-23+
InChIKeyDHAXDNWSNRNAIY-JJKYIXSRSA-O
MW483.54 g/mol
LogP3.35
Rot. Bonds4

About [9-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium

[9-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium (PubChem CID 58174001) has the molecular formula C29H27N2O5+ and a molecular weight of 483.54 g/mol. Its IUPAC name is [9-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium.

Molecular Properties

Compound Name[9-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium
PubChem CID58174001
Molecular FormulaC29H27N2O5+
Molecular Weight483.54 g/mol
Exact Mass483.19
IUPAC Name[9-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium
SMILESCC/[NH+]=c1\cc2oc3cc(C)c(C)cc3c(-c3ccccc3C(=O)ON3C(=O)CCC3=O)c-2cc1C
InChIInChI=1S/C29H26N2O5/c1-5-30-23-15-25-22(13-18(23)4)28(21-12-16(2)17(3)14-24(21)35-25)19-8-6-7-9-20(19)29(34)36-31-26(32)10-11-27(31)33/h6-9,12-15H,5,10-11H2,1-4H3/p+1/b30-23+
InChIKeyDHAXDNWSNRNAIY-JJKYIXSRSA-O
XLogP3.35
TPSA90.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[6-Bis[4-(methylamino)-4-oxobutyl]azaniumylidene-3-methyl-8a,9-dihydroxanthen-9-yl]benzoate
CID 18346287
[9-(2-Carboxyphenyl)-6-methyl-9,9a-dihydroxanthen-3-ylidene]-bis[4-(methylamino)-4-oxobutyl]azanium
CID 18346288
5-(2,5-Dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-methyl-6-methylidenexanthen-9-yl)benzoic acid
CID 20716863
Succinimido 6-heptyloxy-2-naphthoate
CID 21469960
[3-[2-Methoxyimino-3-(methylamino)-3-oxopropyl]phenyl] 2,5-dimethylbenzoate
CID 54302078
Ethyl 2-[3-ethylimino-2,7-dimethyl-6-(methylaminomethyl)xanthen-9-yl]benzoate
CID 57587723
[[3-Carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]-hydroxymethylidene]-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]azanium
CID 57828813
Ethyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate
CID 58120344
(2,5-Dioxopyrrolidin-1-yl) 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate
CID 58174002
[9-(2-Ethoxycarbonylphenyl)-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium
CID 58174016
[9-(2-Carboxyphenyl)-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium
CID 58174035
[9-[2-Carboxy-5-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-6-methylxanthen-3-ylidene]-dimethylazanium
CID 58341973

Frequently Asked Questions

What is the IUPAC name of [9-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium?
The IUPAC name of [9-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium (CID 58174001) is [9-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium.
What is the SMILES notation for [9-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium?
The canonical SMILES for [9-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium is CC/[NH+]=c1\cc2oc3cc(C)c(C)cc3c(-c3ccccc3C(=O)ON3C(=O)CCC3=O)c-2cc1C.
What is the InChIKey of [9-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium?
The InChIKey is DHAXDNWSNRNAIY-JJKYIXSRSA-O. The full InChI is InChI=1S/C29H26N2O5/c1-5-30-23-15-25-22(13-18(23)4)28(21-12-16(2)17(3)14-24(21)35-25)19-8-6-7-9-20(19)29(34)36-31-26(32)10-11-27(31)33/h6-9,12-15H,5,10-11H2,1-4H3/p+1/b30-23+.
What are the key properties of [9-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium?
[9-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium has a molecular weight of 483.54 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]-2,6,7-trimethylxanthen-3-ylidene]-ethylazanium is sourced from PubChem (CID 58174001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).