2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpyrrolidine-1-carbonyl]benzoate

C34H32N4O8 — CID 11685948

IUPAC2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpyrrolidine-1-carbonyl]benzoate
SMILESCN(C)c1ccc2c(-c3cc(C(=O)N4CCCC4C(=O)ON4C(=O)CCC4=O)ccc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C34H32N4O8/c1-35(2)20-8-11-23-27(17-20)45-28-18-21(36(3)4)9-12-24(28)31(23)25-16-19(7-10-22(25)33(42)43)32(41)37-15-5-6-26(37)34(44)46-38-29(39)13-14-30(38)40/h7-12,16-18,26H,5-6,13-15H2,1-4H3
InChIKeyFAKRMYLUKMWVNH-UHFFFAOYSA-N
MW624.65 g/mol
LogP1.88
Rot. Bonds6

About 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpyrrolidine-1-carbonyl]benzoate

2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpyrrolidine-1-carbonyl]benzoate (PubChem CID 11685948) has the molecular formula C34H32N4O8 and a molecular weight of 624.65 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpyrrolidine-1-carbonyl]benzoate.

Molecular Properties

Compound Name2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpyrrolidine-1-carbonyl]benzoate
PubChem CID11685948
Molecular FormulaC34H32N4O8
Molecular Weight624.65 g/mol
Exact Mass624.22
IUPAC Name2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpyrrolidine-1-carbonyl]benzoate
SMILESCN(C)c1ccc2c(-c3cc(C(=O)N4CCCC4C(=O)ON4C(=O)CCC4=O)ccc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIInChI=1S/C34H32N4O8/c1-35(2)20-8-11-23-27(17-20)45-28-18-21(36(3)4)9-12-24(28)31(23)25-16-19(7-10-22(25)33(42)43)32(41)37-15-5-6-26(37)34(44)46-38-29(39)13-14-30(38)40/h7-12,16-18,26H,5-6,13-15H2,1-4H3
InChIKeyFAKRMYLUKMWVNH-UHFFFAOYSA-N
XLogP1.88
TPSA143.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.65
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[9-[2-carboxy-5-(2-carboxypyrrolidine-1-carbonyl)phenyl]-6-methylxanthen-3-ylidene]-dimethylazanium
CID 58341971
[9-[2-(2-diazoacetyl)-5-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 75628519
2-[6-(dimethylamino)-3H-xanthen-9-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpyrrolidine-1-carbonyl]benzoic acid
CID 58613129
[6-(dimethylamino)-9-(2-methylperoxycarbonyl-5-propanoylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 177369329
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-(2,5-dioxopyrrol-1-yl)ethylcarbamoyl]benzoate
CID 131952946
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylcarbamoyl]benzoate;2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylcarbamoyl]benzoate
CID 131952957
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-5-isothiocyanatobenzoate;hydrochloride
CID 138401270
[9-[2,6-dicarboxy-4-(2,5-dioxopyrrol-1-yl)phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 158668375
[6-(dimethylamino)-9-(2-methoxycarbonylphenyl)xanthen-3-ylidene]-dimethylazanium
CID 5009757
[9-[2-carboxy-5-[2-(2-hexoxyethoxy)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 154700563
[9-[2-carboxy-5-[2-(4-phosphonooxyphenyl)ethylcarbamoyl]phenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 11456376
[9-[5-[2-[2-[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 138542483

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpyrrolidine-1-carbonyl]benzoate?
The IUPAC name of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpyrrolidine-1-carbonyl]benzoate (CID 11685948) is 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpyrrolidine-1-carbonyl]benzoate.
What is the SMILES notation for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpyrrolidine-1-carbonyl]benzoate?
The canonical SMILES for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpyrrolidine-1-carbonyl]benzoate is CN(C)c1ccc2c(-c3cc(C(=O)N4CCCC4C(=O)ON4C(=O)CCC4=O)ccc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1.
What is the InChIKey of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpyrrolidine-1-carbonyl]benzoate?
The InChIKey is FAKRMYLUKMWVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O8/c1-35(2)20-8-11-23-27(17-20)45-28-18-21(36(3)4)9-12-24(28)31(23)25-16-19(7-10-22(25)33(42)43)32(41)37-15-5-6-26(37)34(44)46-38-29(39)13-14-30(38)40/h7-12,16-18,26H,5-6,13-15H2,1-4H3.
What are the key properties of 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpyrrolidine-1-carbonyl]benzoate?
2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpyrrolidine-1-carbonyl]benzoate has a molecular weight of 624.65 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)-6-dimethylazaniumylidenexanthen-9-yl]-4-[2-(2,5-dioxopyrrolidin-1-yl)oxycarbonylpyrrolidine-1-carbonyl]benzoate is sourced from PubChem (CID 11685948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).