(6-hydroxynaphthalen-1-yl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate

C26H18F3NO6S — CID 18987955

IUPAC(6-hydroxynaphthalen-1-yl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
SMILESC[n+]1c2ccccc2c(C(=O)Oc2cccc3cc(O)ccc23)c2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H17NO3.CHF3O3S/c1-26-21-10-4-2-8-19(21)24(20-9-3-5-11-22(20)26)25(28)29-23-12-6-7-16-15-17(27)13-14-18(16)23;2-1(3,4)8(5,6)7/h2-15H,1H3;(H,5,6,7)
InChIKeyGLFBDDVIECURIJ-UHFFFAOYSA-N
MW529.49 g/mol
LogP4.95
Rot. Bonds2

About (6-hydroxynaphthalen-1-yl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate

(6-hydroxynaphthalen-1-yl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate (PubChem CID 18987955) has the molecular formula C26H18F3NO6S and a molecular weight of 529.49 g/mol. Its IUPAC name is (6-hydroxynaphthalen-1-yl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate.

Molecular Properties

Compound Name(6-hydroxynaphthalen-1-yl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
PubChem CID18987955
Molecular FormulaC26H18F3NO6S
Molecular Weight529.49 g/mol
Exact Mass529.08
IUPAC Name(6-hydroxynaphthalen-1-yl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
SMILESC[n+]1c2ccccc2c(C(=O)Oc2cccc3cc(O)ccc23)c2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C25H17NO3.CHF3O3S/c1-26-21-10-4-2-8-19(21)24(20-9-3-5-11-22(20)26)25(28)29-23-12-6-7-16-15-17(27)13-14-18(16)23;2-1(3,4)8(5,6)7/h2-15H,1H3;(H,5,6,7)
InChIKeyGLFBDDVIECURIJ-UHFFFAOYSA-N
XLogP4.95
TPSA107.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.49
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (6-hydroxynaphthalen-1-yl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The IUPAC name of (6-hydroxynaphthalen-1-yl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate (CID 18987955) is (6-hydroxynaphthalen-1-yl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate.
What is the SMILES notation for (6-hydroxynaphthalen-1-yl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The canonical SMILES for (6-hydroxynaphthalen-1-yl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate is C[n+]1c2ccccc2c(C(=O)Oc2cccc3cc(O)ccc23)c2ccccc21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (6-hydroxynaphthalen-1-yl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The InChIKey is GLFBDDVIECURIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17NO3.CHF3O3S/c1-26-21-10-4-2-8-19(21)24(20-9-3-5-11-22(20)26)25(28)29-23-12-6-7-16-15-17(27)13-14-18(16)23;2-1(3,4)8(5,6)7/h2-15H,1H3;(H,5,6,7).
What are the key properties of (6-hydroxynaphthalen-1-yl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
(6-hydroxynaphthalen-1-yl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate has a molecular weight of 529.49 g/mol, XLogP of 4.95, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxynaphthalen-1-yl) 10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate is sourced from PubChem (CID 18987955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).