4-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-hydroxyacridin-10-ium-10-yl]butane-1-sulfonate

C27H25NO8S — CID 21043511

IUPAC4-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-hydroxyacridin-10-ium-10-yl]butane-1-sulfonate
SMILESCc1cc(C(=O)O)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCCS(=O)(=O)[O-])c2ccc(O)cc12
InChIInChI=1S/C27H25NO8S/c1-16-13-18(26(30)31)14-17(2)25(16)36-27(32)24-20-7-3-4-8-22(20)28(11-5-6-12-37(33,34)35)23-10-9-19(29)15-21(23)24/h3-4,7-10,13-15H,5-6,11-12H2,1-2H3,(H2-,29,30,31,32,33,34,35)
InChIKeyVJQZLERQNPANAF-UHFFFAOYSA-N
MW523.56 g/mol
LogP3.85
Rot. Bonds8

About 4-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-hydroxyacridin-10-ium-10-yl]butane-1-sulfonate

4-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-hydroxyacridin-10-ium-10-yl]butane-1-sulfonate (PubChem CID 21043511) has the molecular formula C27H25NO8S and a molecular weight of 523.56 g/mol. Its IUPAC name is 4-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-hydroxyacridin-10-ium-10-yl]butane-1-sulfonate.

Molecular Properties

Compound Name4-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-hydroxyacridin-10-ium-10-yl]butane-1-sulfonate
PubChem CID21043511
Molecular FormulaC27H25NO8S
Molecular Weight523.56 g/mol
Exact Mass523.13
IUPAC Name4-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-hydroxyacridin-10-ium-10-yl]butane-1-sulfonate
SMILESCc1cc(C(=O)O)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCCS(=O)(=O)[O-])c2ccc(O)cc12
InChIInChI=1S/C27H25NO8S/c1-16-13-18(26(30)31)14-17(2)25(16)36-27(32)24-20-7-3-4-8-22(20)28(11-5-6-12-37(33,34)35)23-10-9-19(29)15-21(23)24/h3-4,7-10,13-15H,5-6,11-12H2,1-2H3,(H2-,29,30,31,32,33,34,35)
InChIKeyVJQZLERQNPANAF-UHFFFAOYSA-N
XLogP3.85
TPSA144.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.56
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 4-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-hydroxyacridin-10-ium-10-yl]butane-1-sulfonate?
The IUPAC name of 4-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-hydroxyacridin-10-ium-10-yl]butane-1-sulfonate (CID 21043511) is 4-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-hydroxyacridin-10-ium-10-yl]butane-1-sulfonate.
What is the SMILES notation for 4-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-hydroxyacridin-10-ium-10-yl]butane-1-sulfonate?
The canonical SMILES for 4-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-hydroxyacridin-10-ium-10-yl]butane-1-sulfonate is Cc1cc(C(=O)O)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCCS(=O)(=O)[O-])c2ccc(O)cc12.
What is the InChIKey of 4-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-hydroxyacridin-10-ium-10-yl]butane-1-sulfonate?
The InChIKey is VJQZLERQNPANAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO8S/c1-16-13-18(26(30)31)14-17(2)25(16)36-27(32)24-20-7-3-4-8-22(20)28(11-5-6-12-37(33,34)35)23-10-9-19(29)15-21(23)24/h3-4,7-10,13-15H,5-6,11-12H2,1-2H3,(H2-,29,30,31,32,33,34,35).
What are the key properties of 4-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-hydroxyacridin-10-ium-10-yl]butane-1-sulfonate?
4-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-hydroxyacridin-10-ium-10-yl]butane-1-sulfonate has a molecular weight of 523.56 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-hydroxyacridin-10-ium-10-yl]butane-1-sulfonate is sourced from PubChem (CID 21043511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).