phenyl 10-methyl-2-phosphonooxyacridin-10-ium-9-carboxylate

C21H17NO6P+ — CID 21043485

IUPACphenyl 10-methyl-2-phosphonooxyacridin-10-ium-9-carboxylate
SMILESC[n+]1c2ccccc2c(C(=O)Oc2ccccc2)c2cc(OP(=O)(O)O)ccc21
InChIInChI=1S/C21H16NO6P/c1-22-18-10-6-5-9-16(18)20(21(23)27-14-7-3-2-4-8-14)17-13-15(11-12-19(17)22)28-29(24,25)26/h2-13H,1H3,(H-,24,25,26)/p+1
InChIKeyZLFPHQHRACQQRH-UHFFFAOYSA-O
MW410.34 g/mol
LogP3.51
Rot. Bonds4

About phenyl 10-methyl-2-phosphonooxyacridin-10-ium-9-carboxylate

phenyl 10-methyl-2-phosphonooxyacridin-10-ium-9-carboxylate (PubChem CID 21043485) has the molecular formula C21H17NO6P+ and a molecular weight of 410.34 g/mol. Its IUPAC name is phenyl 10-methyl-2-phosphonooxyacridin-10-ium-9-carboxylate.

Molecular Properties

Compound Namephenyl 10-methyl-2-phosphonooxyacridin-10-ium-9-carboxylate
PubChem CID21043485
Molecular FormulaC21H17NO6P+
Molecular Weight410.34 g/mol
Exact Mass410.08
IUPAC Namephenyl 10-methyl-2-phosphonooxyacridin-10-ium-9-carboxylate
SMILESC[n+]1c2ccccc2c(C(=O)Oc2ccccc2)c2cc(OP(=O)(O)O)ccc21
InChIInChI=1S/C21H16NO6P/c1-22-18-10-6-5-9-16(18)20(21(23)27-14-7-3-2-4-8-14)17-13-15(11-12-19(17)22)28-29(24,25)26/h2-13H,1H3,(H-,24,25,26)/p+1
InChIKeyZLFPHQHRACQQRH-UHFFFAOYSA-O
XLogP3.51
TPSA96.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.34
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze phenyl 10-methyl-2-phosphonooxyacridin-10-ium-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

disodium;[4-(10-methylacridin-10-ium-9-carbonyl)oxyphenyl] phosphate
CID 21043493
(4-methylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 162192051
(4-chlorophenyl) 10-methylacridin-10-ium-9-carboxylate
CID 4090268
disodium;[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-methylacridin-10-ium-2-yl] phosphate
CID 21043525
(4-nitrophenyl) 10-methylacridin-10-ium-9-carboxylate
CID 15869224
[4-(2-hydrazinyl-2-oxoethyl)phenyl] 10-methylacridin-10-ium-9-carboxylate
CID 59984058
phenyl 10-(2-methanidylpropan-2-yl)acridin-10-ium-9-carboxylate
CID 172523828
CID 15229707
CID 15229707
4-(2-methoxy-9-phenoxycarbonylacridin-10-ium-10-yl)butane-1-sulfonate
CID 172860519
2-(9-phenoxycarbonylacridin-10-ium-10-yl)acetic acid bromide
CID 19364939
(2-ethylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 102474340
10-methylacridin-10-ium-9-carboxylic acid;yttrium
CID 167515495

Frequently Asked Questions

What is the IUPAC name of phenyl 10-methyl-2-phosphonooxyacridin-10-ium-9-carboxylate?
The IUPAC name of phenyl 10-methyl-2-phosphonooxyacridin-10-ium-9-carboxylate (CID 21043485) is phenyl 10-methyl-2-phosphonooxyacridin-10-ium-9-carboxylate.
What is the SMILES notation for phenyl 10-methyl-2-phosphonooxyacridin-10-ium-9-carboxylate?
The canonical SMILES for phenyl 10-methyl-2-phosphonooxyacridin-10-ium-9-carboxylate is C[n+]1c2ccccc2c(C(=O)Oc2ccccc2)c2cc(OP(=O)(O)O)ccc21.
What is the InChIKey of phenyl 10-methyl-2-phosphonooxyacridin-10-ium-9-carboxylate?
The InChIKey is ZLFPHQHRACQQRH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H16NO6P/c1-22-18-10-6-5-9-16(18)20(21(23)27-14-7-3-2-4-8-14)17-13-15(11-12-19(17)22)28-29(24,25)26/h2-13H,1H3,(H-,24,25,26)/p+1.
What are the key properties of phenyl 10-methyl-2-phosphonooxyacridin-10-ium-9-carboxylate?
phenyl 10-methyl-2-phosphonooxyacridin-10-ium-9-carboxylate has a molecular weight of 410.34 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 10-methyl-2-phosphonooxyacridin-10-ium-9-carboxylate is sourced from PubChem (CID 21043485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).