trimethyl-[3-[5-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]phenyl]azanium iodide

C26H23F3IN — CID 56595858

IUPACtrimethyl-[3-[5-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]phenyl]azanium iodide
SMILESC[N+](C)(C)c1cccc(-c2ccc3c(-c4ccc(C(F)(F)F)cc4)cccc3c2)c1.[I-]
InChIInChI=1S/C26H23F3N.HI/c1-30(2,3)23-8-4-6-19(17-23)20-12-15-25-21(16-20)7-5-9-24(25)18-10-13-22(14-11-18)26(27,28)29;/h4-17H,1-3H3;1H/q+1;/p-1
InChIKeyGIYRAAZJKOHFSB-UHFFFAOYSA-M
MW533.38 g/mol
LogP4.39
Rot. Bonds3

About trimethyl-[3-[5-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]phenyl]azanium iodide

trimethyl-[3-[5-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]phenyl]azanium iodide (PubChem CID 56595858) has the molecular formula C26H23F3IN and a molecular weight of 533.38 g/mol. Its IUPAC name is trimethyl-[3-[5-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]phenyl]azanium iodide.

Molecular Properties

Compound Nametrimethyl-[3-[5-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]phenyl]azanium iodide
PubChem CID56595858
Molecular FormulaC26H23F3IN
Molecular Weight533.38 g/mol
Exact Mass533.08
IUPAC Nametrimethyl-[3-[5-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]phenyl]azanium iodide
SMILESC[N+](C)(C)c1cccc(-c2ccc3c(-c4ccc(C(F)(F)F)cc4)cccc3c2)c1.[I-]
InChIInChI=1S/C26H23F3N.HI/c1-30(2,3)23-8-4-6-19(17-23)20-12-15-25-21(16-20)7-5-9-24(25)18-10-13-22(14-11-18)26(27,28)29;/h4-17H,1-3H3;1H/q+1;/p-1
InChIKeyGIYRAAZJKOHFSB-UHFFFAOYSA-M
XLogP4.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.38
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[5-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]phenyl]azanium iodide?
The IUPAC name of trimethyl-[3-[5-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]phenyl]azanium iodide (CID 56595858) is trimethyl-[3-[5-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]phenyl]azanium iodide.
What is the SMILES notation for trimethyl-[3-[5-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]phenyl]azanium iodide?
The canonical SMILES for trimethyl-[3-[5-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]phenyl]azanium iodide is C[N+](C)(C)c1cccc(-c2ccc3c(-c4ccc(C(F)(F)F)cc4)cccc3c2)c1.[I-].
What is the InChIKey of trimethyl-[3-[5-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]phenyl]azanium iodide?
The InChIKey is GIYRAAZJKOHFSB-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H23F3N.HI/c1-30(2,3)23-8-4-6-19(17-23)20-12-15-25-21(16-20)7-5-9-24(25)18-10-13-22(14-11-18)26(27,28)29;/h4-17H,1-3H3;1H/q+1;/p-1.
What are the key properties of trimethyl-[3-[5-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]phenyl]azanium iodide?
trimethyl-[3-[5-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]phenyl]azanium iodide has a molecular weight of 533.38 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[5-[4-(trifluoromethyl)phenyl]naphthalen-2-yl]phenyl]azanium iodide is sourced from PubChem (CID 56595858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).