[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-7-methoxy-10-methylacridin-10-ium-2-yl] phosphate

C25H21NO9P- — CID 21043505

IUPAC[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-7-methoxy-10-methylacridin-10-ium-2-yl] phosphate
SMILESCOc1ccc2c(c1)c(C(=O)Oc1c(C)cc(C(=O)O)cc1C)c1cc(OP(=O)([O-])[O-])ccc1[n+]2C
InChIInChI=1S/C25H22NO9P/c1-13-9-15(24(27)28)10-14(2)23(13)34-25(29)22-18-11-16(33-4)5-7-20(18)26(3)21-8-6-17(12-19(21)22)35-36(30,31)32/h5-12H,1-4H3,(H2-,27,28,30,31,32)/p-1
InChIKeyGFLGPAZSRCGSFV-UHFFFAOYSA-M
MW510.42 g/mol
LogP2.57
Rot. Bonds6

About [9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-7-methoxy-10-methylacridin-10-ium-2-yl] phosphate

[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-7-methoxy-10-methylacridin-10-ium-2-yl] phosphate (PubChem CID 21043505) has the molecular formula C25H21NO9P- and a molecular weight of 510.42 g/mol. Its IUPAC name is [9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-7-methoxy-10-methylacridin-10-ium-2-yl] phosphate.

Molecular Properties

Compound Name[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-7-methoxy-10-methylacridin-10-ium-2-yl] phosphate
PubChem CID21043505
Molecular FormulaC25H21NO9P-
Molecular Weight510.42 g/mol
Exact Mass510.10
IUPAC Name[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-7-methoxy-10-methylacridin-10-ium-2-yl] phosphate
SMILESCOc1ccc2c(c1)c(C(=O)Oc1c(C)cc(C(=O)O)cc1C)c1cc(OP(=O)([O-])[O-])ccc1[n+]2C
InChIInChI=1S/C25H22NO9P/c1-13-9-15(24(27)28)10-14(2)23(13)34-25(29)22-18-11-16(33-4)5-7-20(18)26(3)21-8-6-17(12-19(21)22)35-36(30,31)32/h5-12H,1-4H3,(H2-,27,28,30,31,32)/p-1
InChIKeyGFLGPAZSRCGSFV-UHFFFAOYSA-M
XLogP2.57
TPSA149.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.42
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 [9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-7-methoxy-10-methylacridin-10-ium-2-yl] phosphate 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;[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-methylacridin-10-ium-2-yl] phosphate
CID 21043525
disodium;[4-(10-methylacridin-10-ium-9-carbonyl)oxyphenyl] phosphate
CID 21043493
phenyl 10-methyl-2-phosphonooxyacridin-10-ium-9-carboxylate
CID 21043485
(4-methoxycarbonyl-2,6-dimethylphenyl) 2-hydroxy-7-methoxyacridine-9-carboxylate
CID 88878421
4-[2,7-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid
CID 102045431
(2,6-dimethyl-4-nitrophenyl) 2-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-7-methoxy-10-methylacridin-10-ium-9-carboxylate
CID 91233177
4-[2,7-bis[1,3-bis[2-(2-methoxyethoxy)ethoxy]propan-2-yloxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid
CID 164823701
4-[3-[2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid
CID 72649326
4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid
CID 21043490
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 14855202
3-[9-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenoxy]carbonyl-2-methoxyacridin-10-ium-10-yl]propane-1-sulfonate
CID 59017917
3-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-propoxy-7-(2-sulfooxyethoxy)acridin-10-ium-10-yl]propane-1-sulfonate
CID 164703688

Frequently Asked Questions

What is the IUPAC name of [9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-7-methoxy-10-methylacridin-10-ium-2-yl] phosphate?
The IUPAC name of [9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-7-methoxy-10-methylacridin-10-ium-2-yl] phosphate (CID 21043505) is [9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-7-methoxy-10-methylacridin-10-ium-2-yl] phosphate.
What is the SMILES notation for [9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-7-methoxy-10-methylacridin-10-ium-2-yl] phosphate?
The canonical SMILES for [9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-7-methoxy-10-methylacridin-10-ium-2-yl] phosphate is COc1ccc2c(c1)c(C(=O)Oc1c(C)cc(C(=O)O)cc1C)c1cc(OP(=O)([O-])[O-])ccc1[n+]2C.
What is the InChIKey of [9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-7-methoxy-10-methylacridin-10-ium-2-yl] phosphate?
The InChIKey is GFLGPAZSRCGSFV-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H22NO9P/c1-13-9-15(24(27)28)10-14(2)23(13)34-25(29)22-18-11-16(33-4)5-7-20(18)26(3)21-8-6-17(12-19(21)22)35-36(30,31)32/h5-12H,1-4H3,(H2-,27,28,30,31,32)/p-1.
What are the key properties of [9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-7-methoxy-10-methylacridin-10-ium-2-yl] phosphate?
[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-7-methoxy-10-methylacridin-10-ium-2-yl] phosphate has a molecular weight of 510.42 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-7-methoxy-10-methylacridin-10-ium-2-yl] phosphate is sourced from PubChem (CID 21043505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).