(2,5-dioxopyrrolidin-1-yl) 3-[4-[(2,4-dimethoxyphenyl)-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]propanoate

C36H32N3O9S+ — CID 14459535

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[4-[(2,4-dimethoxyphenyl)-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]propanoate
SMILESCOc1ccc(N(C(=O)c2c3ccccc3[n+](C)c3ccccc23)S(=O)(=O)c2ccc(CCC(=O)ON3C(=O)CCC3=O)cc2)c(OC)c1
InChIInChI=1S/C36H32N3O9S/c1-37-28-10-6-4-8-26(28)35(27-9-5-7-11-29(27)37)36(43)39(30-18-15-24(46-2)22-31(30)47-3)49(44,45)25-16-12-23(13-17-25)14-21-34(42)48-38-32(40)19-20-33(38)41/h4-13,15-18,22H,14,19-21H2,1-3H3/q+1
InChIKeyOBGVHNIVYKRWCN-UHFFFAOYSA-N
MW682.73 g/mol
LogP4.41
Rot. Bonds10

About (2,5-dioxopyrrolidin-1-yl) 3-[4-[(2,4-dimethoxyphenyl)-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[4-[(2,4-dimethoxyphenyl)-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]propanoate (PubChem CID 14459535) has the molecular formula C36H32N3O9S+ and a molecular weight of 682.73 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[4-[(2,4-dimethoxyphenyl)-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[4-[(2,4-dimethoxyphenyl)-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]propanoate
PubChem CID14459535
Molecular FormulaC36H32N3O9S+
Molecular Weight682.73 g/mol
Exact Mass682.19
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[4-[(2,4-dimethoxyphenyl)-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]propanoate
SMILESCOc1ccc(N(C(=O)c2c3ccccc3[n+](C)c3ccccc23)S(=O)(=O)c2ccc(CCC(=O)ON3C(=O)CCC3=O)cc2)c(OC)c1
InChIInChI=1S/C36H32N3O9S/c1-37-28-10-6-4-8-26(28)35(27-9-5-7-11-29(27)37)36(43)39(30-18-15-24(46-2)22-31(30)47-3)49(44,45)25-16-12-23(13-17-25)14-21-34(42)48-38-32(40)19-20-33(38)41/h4-13,15-18,22H,14,19-21H2,1-3H3/q+1
InChIKeyOBGVHNIVYKRWCN-UHFFFAOYSA-N
XLogP4.41
TPSA140.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500682.73
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', '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'}

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Related Compounds

CID 19598367
CID 19598367
(2,5-dihydroxypyrrol-1-yl) 3-[4-[(4-methoxyphenyl)-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]propanoate
CID 54069363
3-[4-[acridine-9-carbonyl-(2,4-dimethoxyphenyl)sulfamoyl]phenyl]propanoic acid
CID 14459528
(2,5-dioxopyrrolidin-1-yl) 3-[4-[acridin-9-yloxycarbonyl-(4-methoxyphenyl)sulfamoyl]phenyl]propanoate
CID 22076581
(2,5-dioxopyrrolidin-1-yl) 3-(4-methoxyphenyl)propanoate
CID 15690079
CID 87098584
CID 87098584
[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl] 10-methylacridin-10-ium-9-carboxylate
CID 102286973
1-[4-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]-10-sulfoacridin-10-ium-9-carboxylic acid
CID 87524302
4-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropyl]phenyl]-10-methylacridin-10-ium-9-carboxylate;sulfurofluoridic acid
CID 87907671
methyl 3-[4-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]phenyl]propanoate
CID 155293526
3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-methoxyacridin-10-ium-10-yl]propane-1-sulfonate
CID 59017917
methyl 3-[4-[[7-(diethylamino)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-2-oxochromene-4-carbonyl]-(4-ethylphenyl)sulfamoyl]phenyl]propanoate
CID 89061510

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[4-[(2,4-dimethoxyphenyl)-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[4-[(2,4-dimethoxyphenyl)-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]propanoate (CID 14459535) is (2,5-dioxopyrrolidin-1-yl) 3-[4-[(2,4-dimethoxyphenyl)-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[4-[(2,4-dimethoxyphenyl)-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[4-[(2,4-dimethoxyphenyl)-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]propanoate is COc1ccc(N(C(=O)c2c3ccccc3[n+](C)c3ccccc23)S(=O)(=O)c2ccc(CCC(=O)ON3C(=O)CCC3=O)cc2)c(OC)c1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[4-[(2,4-dimethoxyphenyl)-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]propanoate?
The InChIKey is OBGVHNIVYKRWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N3O9S/c1-37-28-10-6-4-8-26(28)35(27-9-5-7-11-29(27)37)36(43)39(30-18-15-24(46-2)22-31(30)47-3)49(44,45)25-16-12-23(13-17-25)14-21-34(42)48-38-32(40)19-20-33(38)41/h4-13,15-18,22H,14,19-21H2,1-3H3/q+1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[4-[(2,4-dimethoxyphenyl)-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[4-[(2,4-dimethoxyphenyl)-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]propanoate has a molecular weight of 682.73 g/mol, XLogP of 4.41, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[4-[(2,4-dimethoxyphenyl)-(10-methylacridin-10-ium-9-carbonyl)sulfamoyl]phenyl]propanoate is sourced from PubChem (CID 14459535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).