9,10-dimethyl-2-(1-phenylethoxymethyl)-7-[(2,2,2-trifluoro-1-phenylethoxy)methyl]acridin-10-ium

C33H31F3NO2+ — CID 157301482

IUPAC9,10-dimethyl-2-(1-phenylethoxymethyl)-7-[(2,2,2-trifluoro-1-phenylethoxy)methyl]acridin-10-ium
SMILESCc1c2cc(COC(C)c3ccccc3)ccc2[n+](C)c2ccc(COC(c3ccccc3)C(F)(F)F)cc12
InChIInChI=1S/C33H31F3NO2/c1-22-28-18-24(20-38-23(2)26-10-6-4-7-11-26)14-16-30(28)37(3)31-17-15-25(19-29(22)31)21-39-32(33(34,35)36)27-12-8-5-9-13-27/h4-19,23,32H,20-21H2,1-3H3/q+1
InChIKeyOKHFHUCXTUJRTE-UHFFFAOYSA-N
MW530.61 g/mol
LogP8.22
Rot. Bonds8

About 9,10-dimethyl-2-(1-phenylethoxymethyl)-7-[(2,2,2-trifluoro-1-phenylethoxy)methyl]acridin-10-ium

9,10-dimethyl-2-(1-phenylethoxymethyl)-7-[(2,2,2-trifluoro-1-phenylethoxy)methyl]acridin-10-ium (PubChem CID 157301482) has the molecular formula C33H31F3NO2+ and a molecular weight of 530.61 g/mol. Its IUPAC name is 9,10-dimethyl-2-(1-phenylethoxymethyl)-7-[(2,2,2-trifluoro-1-phenylethoxy)methyl]acridin-10-ium.

Molecular Properties

Compound Name9,10-dimethyl-2-(1-phenylethoxymethyl)-7-[(2,2,2-trifluoro-1-phenylethoxy)methyl]acridin-10-ium
PubChem CID157301482
Molecular FormulaC33H31F3NO2+
Molecular Weight530.61 g/mol
Exact Mass530.23
IUPAC Name9,10-dimethyl-2-(1-phenylethoxymethyl)-7-[(2,2,2-trifluoro-1-phenylethoxy)methyl]acridin-10-ium
SMILESCc1c2cc(COC(C)c3ccccc3)ccc2[n+](C)c2ccc(COC(c3ccccc3)C(F)(F)F)cc12
InChIInChI=1S/C33H31F3NO2/c1-22-28-18-24(20-38-23(2)26-10-6-4-7-11-26)14-16-30(28)37(3)31-17-15-25(19-29(22)31)21-39-32(33(34,35)36)27-12-8-5-9-13-27/h4-19,23,32H,20-21H2,1-3H3/q+1
InChIKeyOKHFHUCXTUJRTE-UHFFFAOYSA-N
XLogP8.22
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.61
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', '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 9,10-dimethyl-2-(1-phenylethoxymethyl)-7-[(2,2,2-trifluoro-1-phenylethoxy)methyl]acridin-10-ium?
The IUPAC name of 9,10-dimethyl-2-(1-phenylethoxymethyl)-7-[(2,2,2-trifluoro-1-phenylethoxy)methyl]acridin-10-ium (CID 157301482) is 9,10-dimethyl-2-(1-phenylethoxymethyl)-7-[(2,2,2-trifluoro-1-phenylethoxy)methyl]acridin-10-ium.
What is the SMILES notation for 9,10-dimethyl-2-(1-phenylethoxymethyl)-7-[(2,2,2-trifluoro-1-phenylethoxy)methyl]acridin-10-ium?
The canonical SMILES for 9,10-dimethyl-2-(1-phenylethoxymethyl)-7-[(2,2,2-trifluoro-1-phenylethoxy)methyl]acridin-10-ium is Cc1c2cc(COC(C)c3ccccc3)ccc2[n+](C)c2ccc(COC(c3ccccc3)C(F)(F)F)cc12.
What is the InChIKey of 9,10-dimethyl-2-(1-phenylethoxymethyl)-7-[(2,2,2-trifluoro-1-phenylethoxy)methyl]acridin-10-ium?
The InChIKey is OKHFHUCXTUJRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3NO2/c1-22-28-18-24(20-38-23(2)26-10-6-4-7-11-26)14-16-30(28)37(3)31-17-15-25(19-29(22)31)21-39-32(33(34,35)36)27-12-8-5-9-13-27/h4-19,23,32H,20-21H2,1-3H3/q+1.
What are the key properties of 9,10-dimethyl-2-(1-phenylethoxymethyl)-7-[(2,2,2-trifluoro-1-phenylethoxy)methyl]acridin-10-ium?
9,10-dimethyl-2-(1-phenylethoxymethyl)-7-[(2,2,2-trifluoro-1-phenylethoxy)methyl]acridin-10-ium has a molecular weight of 530.61 g/mol, XLogP of 8.22, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dimethyl-2-(1-phenylethoxymethyl)-7-[(2,2,2-trifluoro-1-phenylethoxy)methyl]acridin-10-ium is sourced from PubChem (CID 157301482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).