[10-methyl-9-(1-phenoxypropyl)acridin-10-ium-1-yl] trifluoromethanesulfonate

C24H21F3NO4S+ — CID 91365393

IUPAC[10-methyl-9-(1-phenoxypropyl)acridin-10-ium-1-yl] trifluoromethanesulfonate
SMILESCCC(Oc1ccccc1)c1c2ccccc2[n+](C)c2cccc(OS(=O)(=O)C(F)(F)F)c12
InChIInChI=1S/C24H21F3NO4S/c1-3-20(31-16-10-5-4-6-11-16)22-17-12-7-8-13-18(17)28(2)19-14-9-15-21(23(19)22)32-33(29,30)24(25,26)27/h4-15,20H,3H2,1-2H3/q+1
InChIKeyZSTBHAVPVGBMFF-UHFFFAOYSA-N
MW476.50 g/mol
LogP5.58
Rot. Bonds6

About [10-methyl-9-(1-phenoxypropyl)acridin-10-ium-1-yl] trifluoromethanesulfonate

[10-methyl-9-(1-phenoxypropyl)acridin-10-ium-1-yl] trifluoromethanesulfonate (PubChem CID 91365393) has the molecular formula C24H21F3NO4S+ and a molecular weight of 476.50 g/mol. Its IUPAC name is [10-methyl-9-(1-phenoxypropyl)acridin-10-ium-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[10-methyl-9-(1-phenoxypropyl)acridin-10-ium-1-yl] trifluoromethanesulfonate
PubChem CID91365393
Molecular FormulaC24H21F3NO4S+
Molecular Weight476.50 g/mol
Exact Mass476.11
IUPAC Name[10-methyl-9-(1-phenoxypropyl)acridin-10-ium-1-yl] trifluoromethanesulfonate
SMILESCCC(Oc1ccccc1)c1c2ccccc2[n+](C)c2cccc(OS(=O)(=O)C(F)(F)F)c12
InChIInChI=1S/C24H21F3NO4S/c1-3-20(31-16-10-5-4-6-11-16)22-17-12-7-8-13-18(17)28(2)19-14-9-15-21(23(19)22)32-33(29,30)24(25,26)27/h4-15,20H,3H2,1-2H3/q+1
InChIKeyZSTBHAVPVGBMFF-UHFFFAOYSA-N
XLogP5.58
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.50
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [10-methyl-9-(1-phenoxypropyl)acridin-10-ium-1-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [10-methyl-9-(1-phenoxypropyl)acridin-10-ium-1-yl] trifluoromethanesulfonate?
The IUPAC name of [10-methyl-9-(1-phenoxypropyl)acridin-10-ium-1-yl] trifluoromethanesulfonate (CID 91365393) is [10-methyl-9-(1-phenoxypropyl)acridin-10-ium-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [10-methyl-9-(1-phenoxypropyl)acridin-10-ium-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [10-methyl-9-(1-phenoxypropyl)acridin-10-ium-1-yl] trifluoromethanesulfonate is CCC(Oc1ccccc1)c1c2ccccc2[n+](C)c2cccc(OS(=O)(=O)C(F)(F)F)c12.
What is the InChIKey of [10-methyl-9-(1-phenoxypropyl)acridin-10-ium-1-yl] trifluoromethanesulfonate?
The InChIKey is ZSTBHAVPVGBMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3NO4S/c1-3-20(31-16-10-5-4-6-11-16)22-17-12-7-8-13-18(17)28(2)19-14-9-15-21(23(19)22)32-33(29,30)24(25,26)27/h4-15,20H,3H2,1-2H3/q+1.
What are the key properties of [10-methyl-9-(1-phenoxypropyl)acridin-10-ium-1-yl] trifluoromethanesulfonate?
[10-methyl-9-(1-phenoxypropyl)acridin-10-ium-1-yl] trifluoromethanesulfonate has a molecular weight of 476.50 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [10-methyl-9-(1-phenoxypropyl)acridin-10-ium-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 91365393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).