4-(2-hydroxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate

C24H21NO6S — CID 172843279

IUPAC4-(2-hydroxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate
SMILESO=C(Oc1ccccc1)c1c2ccccc2[n+](CCCCS(=O)(=O)[O-])c2ccc(O)cc12
InChIInChI=1S/C24H21NO6S/c26-17-12-13-22-20(16-17)23(24(27)31-18-8-2-1-3-9-18)19-10-4-5-11-21(19)25(22)14-6-7-15-32(28,29)30/h1-5,8-13,16H,6-7,14-15H2,(H-,26,27,28,29,30)
InChIKeyXBVCCWIMJLCQKM-UHFFFAOYSA-N
MW451.50 g/mol
LogP3.53
Rot. Bonds7

About 4-(2-hydroxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate

4-(2-hydroxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate (PubChem CID 172843279) has the molecular formula C24H21NO6S and a molecular weight of 451.50 g/mol. Its IUPAC name is 4-(2-hydroxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate.

Molecular Properties

Compound Name4-(2-hydroxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate
PubChem CID172843279
Molecular FormulaC24H21NO6S
Molecular Weight451.50 g/mol
Exact Mass451.11
IUPAC Name4-(2-hydroxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate
SMILESO=C(Oc1ccccc1)c1c2ccccc2[n+](CCCCS(=O)(=O)[O-])c2ccc(O)cc12
InChIInChI=1S/C24H21NO6S/c26-17-12-13-22-20(16-17)23(24(27)31-18-8-2-1-3-9-18)19-10-4-5-11-21(19)25(22)14-6-7-15-32(28,29)30/h1-5,8-13,16H,6-7,14-15H2,(H-,26,27,28,29,30)
InChIKeyXBVCCWIMJLCQKM-UHFFFAOYSA-N
XLogP3.53
TPSA107.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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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Related Compounds

4-(2-methoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate
CID 172860519
4-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-hydroxyacridin-10-ium-10-yl]butane-1-sulfonate
CID 21043511
4-(3,6-dimethoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate
CID 155794524
3-(9-phenoxycarbonylacridin-10-ium-10-yl)propane-1-sulfonic acid
CID 154449006
2-(9-phenoxycarbonylacridin-10-ium-10-yl)acetic acid bromide
CID 19364939
3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-methoxyacridin-10-ium-10-yl]propane-1-sulfonate
CID 59017917
4-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-[(E)-2-(4-methoxyphenyl)ethenyl]acridin-10-ium-10-yl]butane-1-sulfonate
CID 18683369
3-[9-[4-[2-[2-[2-[2-[2-[2-(4-carboxybutanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate
CID 164823693
3-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-propoxy-7-(2-sulfooxyethoxy)acridin-10-ium-10-yl]propane-1-sulfonate
CID 164703688
3-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium
CID 126603019
3-[9-[4-(butylcarbamoyl)-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid
CID 121353929
3-[9-(4-methoxycarbonyl-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium
CID 126603021

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate?
The IUPAC name of 4-(2-hydroxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate (CID 172843279) is 4-(2-hydroxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate.
What is the SMILES notation for 4-(2-hydroxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate?
The canonical SMILES for 4-(2-hydroxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate is O=C(Oc1ccccc1)c1c2ccccc2[n+](CCCCS(=O)(=O)[O-])c2ccc(O)cc12.
What is the InChIKey of 4-(2-hydroxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate?
The InChIKey is XBVCCWIMJLCQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO6S/c26-17-12-13-22-20(16-17)23(24(27)31-18-8-2-1-3-9-18)19-10-4-5-11-21(19)25(22)14-6-7-15-32(28,29)30/h1-5,8-13,16H,6-7,14-15H2,(H-,26,27,28,29,30).
What are the key properties of 4-(2-hydroxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate?
4-(2-hydroxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate has a molecular weight of 451.50 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate is sourced from PubChem (CID 172843279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).