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

C25H23NO6S — CID 172860519

IUPAC4-(2-methoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate
SMILESCOc1ccc2c(c1)c(C(=O)Oc1ccccc1)c1ccccc1[n+]2CCCCS(=O)(=O)[O-]
InChIInChI=1S/C25H23NO6S/c1-31-19-13-14-23-21(17-19)24(25(27)32-18-9-3-2-4-10-18)20-11-5-6-12-22(20)26(23)15-7-8-16-33(28,29)30/h2-6,9-14,17H,7-8,15-16H2,1H3
InChIKeyZHCSPWPOEQVARV-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.83
Rot. Bonds8

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

4-(2-methoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate (PubChem CID 172860519) has the molecular formula C25H23NO6S and a molecular weight of 465.53 g/mol. Its IUPAC name is 4-(2-methoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate.

Molecular Properties

Compound Name4-(2-methoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate
PubChem CID172860519
Molecular FormulaC25H23NO6S
Molecular Weight465.53 g/mol
Exact Mass465.12
IUPAC Name4-(2-methoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate
SMILESCOc1ccc2c(c1)c(C(=O)Oc1ccccc1)c1ccccc1[n+]2CCCCS(=O)(=O)[O-]
InChIInChI=1S/C25H23NO6S/c1-31-19-13-14-23-21(17-19)24(25(27)32-18-9-3-2-4-10-18)20-11-5-6-12-22(20)26(23)15-7-8-16-33(28,29)30/h2-6,9-14,17H,7-8,15-16H2,1H3
InChIKeyZHCSPWPOEQVARV-UHFFFAOYSA-N
XLogP3.83
TPSA96.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.83
H-Bond Donors ≤ 50
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-(3,6-dimethoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate
CID 155794524
4-(2-hydroxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate
CID 172843279
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-carboxy-2,6-dimethylphenoxy)carbonyl-2-hydroxyacridin-10-ium-10-yl]butane-1-sulfonate
CID 21043511
3-(9-phenoxycarbonylacridin-10-ium-10-yl)propane-1-sulfonic acid
CID 154449006
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
phenyl 2,7-dimethoxyacridine-9-carboxylate
CID 19364944
2-(9-phenoxycarbonylacridin-10-ium-10-yl)acetic acid bromide
CID 19364939
10-[4-(4-carboxy-2,6-dimethylphenoxy)sulfonylbutyl]-2-[(E)-2-(4-methoxyphenyl)ethenyl]acridin-10-ium-9-carboxylic acid
CID 18683348
phenyl 10-methyl-2-phosphonooxyacridin-10-ium-9-carboxylate
CID 21043485
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-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-methoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate?
The IUPAC name of 4-(2-methoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate (CID 172860519) is 4-(2-methoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate.
What is the SMILES notation for 4-(2-methoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate?
The canonical SMILES for 4-(2-methoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate is COc1ccc2c(c1)c(C(=O)Oc1ccccc1)c1ccccc1[n+]2CCCCS(=O)(=O)[O-].
What is the InChIKey of 4-(2-methoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate?
The InChIKey is ZHCSPWPOEQVARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO6S/c1-31-19-13-14-23-21(17-19)24(25(27)32-18-9-3-2-4-10-18)20-11-5-6-12-22(20)26(23)15-7-8-16-33(28,29)30/h2-6,9-14,17H,7-8,15-16H2,1H3.
What are the key properties of 4-(2-methoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate?
4-(2-methoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate has a molecular weight of 465.53 g/mol, XLogP of 3.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate is sourced from PubChem (CID 172860519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).