(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate

C41H31F3N2O9S — CID 22114809

IUPAC(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
SMILESCc1cc(C(=O)OCc2ccccc2)cc(C)c1OC(=O)c1c2ccccc2[n+](C)c2ccc(CN3C(=O)c4ccccc4C3=O)cc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C40H31N2O6.CHF3O3S/c1-24-19-28(39(45)47-23-26-11-5-4-6-12-26)20-25(2)36(24)48-40(46)35-31-15-9-10-16-33(31)41(3)34-18-17-27(21-32(34)35)22-42-37(43)29-13-7-8-14-30(29)38(42)44;2-1(3,4)8(5,6)7/h4-21H,22-23H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyGFWQWSHTJJQDRY-UHFFFAOYSA-M
MW784.77 g/mol
LogP6.86
Rot. Bonds7

About (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate

(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate (PubChem CID 22114809) has the molecular formula C41H31F3N2O9S and a molecular weight of 784.77 g/mol. Its IUPAC name is (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate.

Molecular Properties

Compound Name(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
PubChem CID22114809
Molecular FormulaC41H31F3N2O9S
Molecular Weight784.77 g/mol
Exact Mass784.17
IUPAC Name(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate
SMILESCc1cc(C(=O)OCc2ccccc2)cc(C)c1OC(=O)c1c2ccccc2[n+](C)c2ccc(CN3C(=O)c4ccccc4C3=O)cc12.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C40H31N2O6.CHF3O3S/c1-24-19-28(39(45)47-23-26-11-5-4-6-12-26)20-25(2)36(24)48-40(46)35-31-15-9-10-16-33(31)41(3)34-18-17-27(21-32(34)35)22-42-37(43)29-13-7-8-14-30(29)38(42)44;2-1(3,4)8(5,6)7/h4-21H,22-23H2,1-3H3;(H,5,6,7)/q+1;/p-1
InChIKeyGFWQWSHTJJQDRY-UHFFFAOYSA-M
XLogP6.86
TPSA151.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.77
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The IUPAC name of (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate (CID 22114809) is (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate.
What is the SMILES notation for (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The canonical SMILES for (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate is Cc1cc(C(=O)OCc2ccccc2)cc(C)c1OC(=O)c1c2ccccc2[n+](C)c2ccc(CN3C(=O)c4ccccc4C3=O)cc12.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
The InChIKey is GFWQWSHTJJQDRY-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H31N2O6.CHF3O3S/c1-24-19-28(39(45)47-23-26-11-5-4-6-12-26)20-25(2)36(24)48-40(46)35-31-15-9-10-16-33(31)41(3)34-18-17-27(21-32(34)35)22-42-37(43)29-13-7-8-14-30(29)38(42)44;2-1(3,4)8(5,6)7/h4-21H,22-23H2,1-3H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate?
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate has a molecular weight of 784.77 g/mol, XLogP of 6.86, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-[(1,3-dioxoisoindol-2-yl)methyl]-10-methylacridin-10-ium-9-carboxylate;trifluoromethanesulfonate is sourced from PubChem (CID 22114809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).