3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-methoxyacridin-10-ium-10-yl]propane-1-sulfonate

C31H28N2O10S — CID 59017917

IUPAC3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-methoxyacridin-10-ium-10-yl]propane-1-sulfonate
SMILESCOc1ccc2c(c1)c(C(=O)Oc1c(C)cc(C(=O)ON3C(=O)CCC3=O)cc1C)c1ccccc1[n+]2CCCS(=O)(=O)[O-]
InChIInChI=1S/C31H28N2O10S/c1-18-15-20(30(36)43-33-26(34)11-12-27(33)35)16-19(2)29(18)42-31(37)28-22-7-4-5-8-24(22)32(13-6-14-44(38,39)40)25-10-9-21(41-3)17-23(25)28/h4-5,7-10,15-17H,6,11-14H2,1-3H3
InChIKeyYNHYYVQCLUUIIS-UHFFFAOYSA-N
MW620.64 g/mol
LogP3.28
Rot. Bonds9

About 3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-methoxyacridin-10-ium-10-yl]propane-1-sulfonate

3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-methoxyacridin-10-ium-10-yl]propane-1-sulfonate (PubChem CID 59017917) has the molecular formula C31H28N2O10S and a molecular weight of 620.64 g/mol. Its IUPAC name is 3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-methoxyacridin-10-ium-10-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-methoxyacridin-10-ium-10-yl]propane-1-sulfonate
PubChem CID59017917
Molecular FormulaC31H28N2O10S
Molecular Weight620.64 g/mol
Exact Mass620.15
IUPAC Name3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-methoxyacridin-10-ium-10-yl]propane-1-sulfonate
SMILESCOc1ccc2c(c1)c(C(=O)Oc1c(C)cc(C(=O)ON3C(=O)CCC3=O)cc1C)c1ccccc1[n+]2CCCS(=O)(=O)[O-]
InChIInChI=1S/C31H28N2O10S/c1-18-15-20(30(36)43-33-26(34)11-12-27(33)35)16-19(2)29(18)42-31(37)28-22-7-4-5-8-24(22)32(13-6-14-44(38,39)40)25-10-9-21(41-3)17-23(25)28/h4-5,7-10,15-17H,6,11-14H2,1-3H3
InChIKeyYNHYYVQCLUUIIS-UHFFFAOYSA-N
XLogP3.28
TPSA160.29 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.64
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-methoxyacridin-10-ium-10-yl]propane-1-sulfonate?
The IUPAC name of 3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-methoxyacridin-10-ium-10-yl]propane-1-sulfonate (CID 59017917) is 3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-methoxyacridin-10-ium-10-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-methoxyacridin-10-ium-10-yl]propane-1-sulfonate?
The canonical SMILES for 3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-methoxyacridin-10-ium-10-yl]propane-1-sulfonate is COc1ccc2c(c1)c(C(=O)Oc1c(C)cc(C(=O)ON3C(=O)CCC3=O)cc1C)c1ccccc1[n+]2CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-methoxyacridin-10-ium-10-yl]propane-1-sulfonate?
The InChIKey is YNHYYVQCLUUIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O10S/c1-18-15-20(30(36)43-33-26(34)11-12-27(33)35)16-19(2)29(18)42-31(37)28-22-7-4-5-8-24(22)32(13-6-14-44(38,39)40)25-10-9-21(41-3)17-23(25)28/h4-5,7-10,15-17H,6,11-14H2,1-3H3.
What are the key properties of 3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-methoxyacridin-10-ium-10-yl]propane-1-sulfonate?
3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-methoxyacridin-10-ium-10-yl]propane-1-sulfonate has a molecular weight of 620.64 g/mol, XLogP of 3.28, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-methoxyacridin-10-ium-10-yl]propane-1-sulfonate is sourced from PubChem (CID 59017917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).