(2,6-dimethoxyphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate

C24H20F3NO7S — CID 139076318

IUPAC(2,6-dimethoxyphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
SMILESCOc1cccc(OC)c1OC(=O)c1c2ccccc2[n+](C)c2ccccc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H20NO4.CHF3O3S/c1-24-17-11-6-4-9-15(17)21(16-10-5-7-12-18(16)24)23(25)28-22-19(26-2)13-8-14-20(22)27-3;2-1(3,4)8(5,6)7/h4-14H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyDGCXGGYRYMIRQD-UHFFFAOYSA-M
MW523.49 g/mol
LogP4.11
Rot. Bonds4

About (2,6-dimethoxyphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate

(2,6-dimethoxyphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate (PubChem CID 139076318) has the molecular formula C24H20F3NO7S and a molecular weight of 523.49 g/mol. Its IUPAC name is (2,6-dimethoxyphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,6-dimethoxyphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
PubChem CID139076318
Molecular FormulaC24H20F3NO7S
Molecular Weight523.49 g/mol
Exact Mass523.09
IUPAC Name(2,6-dimethoxyphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
SMILESCOc1cccc(OC)c1OC(=O)c1c2ccccc2[n+](C)c2ccccc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C23H20NO4.CHF3O3S/c1-24-17-11-6-4-9-15(17)21(16-10-5-7-12-18(16)24)23(25)28-22-19(26-2)13-8-14-20(22)27-3;2-1(3,4)8(5,6)7/h4-14H,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyDGCXGGYRYMIRQD-UHFFFAOYSA-M
XLogP4.11
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.49
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', '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 (2,6-dimethoxyphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The IUPAC name of (2,6-dimethoxyphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate (CID 139076318) is (2,6-dimethoxyphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate.
What is the SMILES notation for (2,6-dimethoxyphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The canonical SMILES for (2,6-dimethoxyphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate is COc1cccc(OC)c1OC(=O)c1c2ccccc2[n+](C)c2ccccc12.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (2,6-dimethoxyphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The InChIKey is DGCXGGYRYMIRQD-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H20NO4.CHF3O3S/c1-24-17-11-6-4-9-15(17)21(16-10-5-7-12-18(16)24)23(25)28-22-19(26-2)13-8-14-20(22)27-3;2-1(3,4)8(5,6)7/h4-14H,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (2,6-dimethoxyphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
(2,6-dimethoxyphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate has a molecular weight of 523.49 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethoxyphenyl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate is sourced from PubChem (CID 139076318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).