(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-(aminomethyl)-10-methylacridin-10-ium-9-carboxylate;2,2,2-trifluoroacetate

C34H29F3N2O6 — CID 22114785

IUPAC(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-(aminomethyl)-10-methylacridin-10-ium-9-carboxylate;2,2,2-trifluoroacetate
SMILESCc1cc(C(=O)OCc2ccccc2)cc(C)c1OC(=O)c1c2ccccc2[n+](C)c2ccc(CN)cc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C32H29N2O4.C2HF3O2/c1-20-15-24(31(35)37-19-22-9-5-4-6-10-22)16-21(2)30(20)38-32(36)29-25-11-7-8-12-27(25)34(3)28-14-13-23(18-33)17-26(28)29;3-2(4,5)1(6)7/h4-17H,18-19,33H2,1-3H3;(H,6,7)/q+1;/p-1
InChIKeyXHNLGTZDPMORDL-UHFFFAOYSA-M
MW618.61 g/mol
LogP4.77
Rot. Bonds6

About (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-(aminomethyl)-10-methylacridin-10-ium-9-carboxylate;2,2,2-trifluoroacetate

(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-(aminomethyl)-10-methylacridin-10-ium-9-carboxylate;2,2,2-trifluoroacetate (PubChem CID 22114785) has the molecular formula C34H29F3N2O6 and a molecular weight of 618.61 g/mol. Its IUPAC name is (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-(aminomethyl)-10-methylacridin-10-ium-9-carboxylate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-(aminomethyl)-10-methylacridin-10-ium-9-carboxylate;2,2,2-trifluoroacetate
PubChem CID22114785
Molecular FormulaC34H29F3N2O6
Molecular Weight618.61 g/mol
Exact Mass618.20
IUPAC Name(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-(aminomethyl)-10-methylacridin-10-ium-9-carboxylate;2,2,2-trifluoroacetate
SMILESCc1cc(C(=O)OCc2ccccc2)cc(C)c1OC(=O)c1c2ccccc2[n+](C)c2ccc(CN)cc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C32H29N2O4.C2HF3O2/c1-20-15-24(31(35)37-19-22-9-5-4-6-10-22)16-21(2)30(20)38-32(36)29-25-11-7-8-12-27(25)34(3)28-14-13-23(18-33)17-26(28)29;3-2(4,5)1(6)7/h4-17H,18-19,33H2,1-3H3;(H,6,7)/q+1;/p-1
InChIKeyXHNLGTZDPMORDL-UHFFFAOYSA-M
XLogP4.77
TPSA122.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.61
LogP ≤ 54.77
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-(aminomethyl)-10-methylacridin-10-ium-9-carboxylate;2,2,2-trifluoroacetate?
The IUPAC name of (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-(aminomethyl)-10-methylacridin-10-ium-9-carboxylate;2,2,2-trifluoroacetate (CID 22114785) is (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-(aminomethyl)-10-methylacridin-10-ium-9-carboxylate;2,2,2-trifluoroacetate.
What is the SMILES notation for (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-(aminomethyl)-10-methylacridin-10-ium-9-carboxylate;2,2,2-trifluoroacetate?
The canonical SMILES for (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-(aminomethyl)-10-methylacridin-10-ium-9-carboxylate;2,2,2-trifluoroacetate is Cc1cc(C(=O)OCc2ccccc2)cc(C)c1OC(=O)c1c2ccccc2[n+](C)c2ccc(CN)cc12.O=C([O-])C(F)(F)F.
What is the InChIKey of (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-(aminomethyl)-10-methylacridin-10-ium-9-carboxylate;2,2,2-trifluoroacetate?
The InChIKey is XHNLGTZDPMORDL-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H29N2O4.C2HF3O2/c1-20-15-24(31(35)37-19-22-9-5-4-6-10-22)16-21(2)30(20)38-32(36)29-25-11-7-8-12-27(25)34(3)28-14-13-23(18-33)17-26(28)29;3-2(4,5)1(6)7/h4-17H,18-19,33H2,1-3H3;(H,6,7)/q+1;/p-1.
What are the key properties of (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-(aminomethyl)-10-methylacridin-10-ium-9-carboxylate;2,2,2-trifluoroacetate?
(2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-(aminomethyl)-10-methylacridin-10-ium-9-carboxylate;2,2,2-trifluoroacetate has a molecular weight of 618.61 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-4-phenylmethoxycarbonylphenyl) 2-(aminomethyl)-10-methylacridin-10-ium-9-carboxylate;2,2,2-trifluoroacetate is sourced from PubChem (CID 22114785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).