4-[3-[2-(4-hydroxyphenyl)acetyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;bis(trifluoromethanesulfonate)

C66H53F6N2O21PS2 — CID 158975462

IUPAC4-[3-[2-(4-hydroxyphenyl)acetyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;bis(trifluoromethanesulfonate)
SMILESCc1cc(C(=O)O)cc(C)c1OC(=O)c1c2ccccc2[n+](C)c2cc(/C(=C/c3ccc(O)cc3)OP(=O)(O)O)ccc12.Cc1cc(C(=O)O)cc(C)c1OC(=O)c1c2ccccc2[n+](C)c2cc(C(=O)Cc3ccc(O)cc3)ccc12.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C32H26NO9P.C32H25NO6.2CHF3O3S/c1-18-14-22(31(35)36)15-19(2)30(18)41-32(37)29-24-6-4-5-7-26(24)33(3)27-17-21(10-13-25(27)29)28(42-43(38,39)40)16-20-8-11-23(34)12-9-20;1-18-14-22(31(36)37)15-19(2)30(18)39-32(38)29-24-6-4-5-7-26(24)33(3)27-17-21(10-13-25(27)29)28(35)16-20-8-11-23(34)12-9-20;2*2-1(3,4)8(5,6)7/h4-17H,1-3H3,(H3,35,36,38,39,40);4-15,17H,16H2,1-3H3,(H-,34,36,37);2*(H,5,6,7)
InChIKeyJOILAZNWJJUIMW-UHFFFAOYSA-N
MW1419.24 g/mol
LogP11.25
Rot. Bonds13

About 4-[3-[2-(4-hydroxyphenyl)acetyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;bis(trifluoromethanesulfonate)

4-[3-[2-(4-hydroxyphenyl)acetyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;bis(trifluoromethanesulfonate) (PubChem CID 158975462) has the molecular formula C66H53F6N2O21PS2 and a molecular weight of 1419.24 g/mol. Its IUPAC name is 4-[3-[2-(4-hydroxyphenyl)acetyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name4-[3-[2-(4-hydroxyphenyl)acetyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;bis(trifluoromethanesulfonate)
PubChem CID158975462
Molecular FormulaC66H53F6N2O21PS2
Molecular Weight1419.24 g/mol
Exact Mass1418.22
IUPAC Name4-[3-[2-(4-hydroxyphenyl)acetyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;bis(trifluoromethanesulfonate)
SMILESCc1cc(C(=O)O)cc(C)c1OC(=O)c1c2ccccc2[n+](C)c2cc(/C(=C/c3ccc(O)cc3)OP(=O)(O)O)ccc12.Cc1cc(C(=O)O)cc(C)c1OC(=O)c1c2ccccc2[n+](C)c2cc(C(=O)Cc3ccc(O)cc3)ccc12.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C32H26NO9P.C32H25NO6.2CHF3O3S/c1-18-14-22(31(35)36)15-19(2)30(18)41-32(37)29-24-6-4-5-7-26(24)33(3)27-17-21(10-13-25(27)29)28(42-43(38,39)40)16-20-8-11-23(34)12-9-20;1-18-14-22(31(36)37)15-19(2)30(18)39-32(38)29-24-6-4-5-7-26(24)33(3)27-17-21(10-13-25(27)29)28(35)16-20-8-11-23(34)12-9-20;2*2-1(3,4)8(5,6)7/h4-17H,1-3H3,(H3,35,36,38,39,40);4-15,17H,16H2,1-3H3,(H-,34,36,37);2*(H,5,6,7)
InChIKeyJOILAZNWJJUIMW-UHFFFAOYSA-N
XLogP11.25
TPSA373.65 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001419.24
LogP ≤ 511.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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'}

Analyze 4-[3-[2-(4-hydroxyphenyl)acetyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;bis(trifluoromethanesulfonate) 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

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
dichloromethane;(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(Z)-1-bis(phenylmethoxy)phosphoryloxy-2-(4-phenylmethoxyphenyl)ethenyl]acridine-9-carboxylate;(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(Z)-1-bis(phenylmethoxy)phosphoryloxy-2-(4-phenylmethoxyphenyl)ethenyl]-10-methylacridin-10-ium-9-carboxylate;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methyl-9,9a-dihydro-4aH-acridine-9-carbonyl]oxy-3,5-dimethylbenzoic acid;methane;methylsulfanylmethane;methyl trifluoromethanesulfonate;bis(trifluoromethanesulfonate)
CID 162172631
[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2,6-dimethylphenyl] 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
CID 139025619
disodium;[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-methylacridin-10-ium-2-yl] phosphate
CID 21043525
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 10-methylacridin-10-ium-9-carboxylate
CID 14855202
4-[3-[2-(4-hydroxyphenyl)acetyl]-10-methyl-9,9a-dihydro-4aH-acridine-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methyl-9,9a-dihydro-4aH-acridine-9-carbonyl]oxy-3,5-dimethylbenzoic acid
CID 161475215
CID 15288394
CID 15288394
4-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-2-hydroxyacridin-10-ium-10-yl]butane-1-sulfonate
CID 21043511
(2,4,6-trichlorophenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
CID 18923170
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 3-[(Z)-1-bis(phenylmethoxy)phosphoryloxy-2-(4-phenylmethoxyphenyl)ethenyl]acridine-9-carboxylate
CID 58704028
2-[9-(2-methylphenoxy)carbonylacridin-10-ium-10-yl]acetic acid;trifluoromethanesulfonate
CID 15250604

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(4-hydroxyphenyl)acetyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;bis(trifluoromethanesulfonate)?
The IUPAC name of 4-[3-[2-(4-hydroxyphenyl)acetyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;bis(trifluoromethanesulfonate) (CID 158975462) is 4-[3-[2-(4-hydroxyphenyl)acetyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;bis(trifluoromethanesulfonate).
What is the SMILES notation for 4-[3-[2-(4-hydroxyphenyl)acetyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;bis(trifluoromethanesulfonate)?
The canonical SMILES for 4-[3-[2-(4-hydroxyphenyl)acetyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;bis(trifluoromethanesulfonate) is Cc1cc(C(=O)O)cc(C)c1OC(=O)c1c2ccccc2[n+](C)c2cc(/C(=C/c3ccc(O)cc3)OP(=O)(O)O)ccc12.Cc1cc(C(=O)O)cc(C)c1OC(=O)c1c2ccccc2[n+](C)c2cc(C(=O)Cc3ccc(O)cc3)ccc12.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 4-[3-[2-(4-hydroxyphenyl)acetyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;bis(trifluoromethanesulfonate)?
The InChIKey is JOILAZNWJJUIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26NO9P.C32H25NO6.2CHF3O3S/c1-18-14-22(31(35)36)15-19(2)30(18)41-32(37)29-24-6-4-5-7-26(24)33(3)27-17-21(10-13-25(27)29)28(42-43(38,39)40)16-20-8-11-23(34)12-9-20;1-18-14-22(31(36)37)15-19(2)30(18)39-32(38)29-24-6-4-5-7-26(24)33(3)27-17-21(10-13-25(27)29)28(35)16-20-8-11-23(34)12-9-20;2*2-1(3,4)8(5,6)7/h4-17H,1-3H3,(H3,35,36,38,39,40);4-15,17H,16H2,1-3H3,(H-,34,36,37);2*(H,5,6,7).
What are the key properties of 4-[3-[2-(4-hydroxyphenyl)acetyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;bis(trifluoromethanesulfonate)?
4-[3-[2-(4-hydroxyphenyl)acetyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;bis(trifluoromethanesulfonate) has a molecular weight of 1419.24 g/mol, XLogP of 11.25, 13 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(4-hydroxyphenyl)acetyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;4-[3-[(Z)-2-(4-hydroxyphenyl)-1-phosphonooxyethenyl]-10-methylacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 158975462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).