N-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]aniline hexafluorophosphate

C21H25F6N2P — CID 161264270

IUPACN-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]aniline hexafluorophosphate
SMILESCCC[N+]1=C(/C=C/Nc2ccccc2)C(C)(C)c2ccccc21.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C21H24N2.F6P/c1-4-16-23-19-13-9-8-12-18(19)21(2,3)20(23)14-15-22-17-10-6-5-7-11-17;1-7(2,3,4,5)6/h5-15H,4,16H2,1-3H3;/q;-1/p+1
InChIKeyXIALJMFTWUDNLU-UHFFFAOYSA-O
MW450.41 g/mol
LogP8.48
Rot. Bonds5

About N-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]aniline hexafluorophosphate

N-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]aniline hexafluorophosphate (PubChem CID 161264270) has the molecular formula C21H25F6N2P and a molecular weight of 450.41 g/mol. Its IUPAC name is N-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]aniline hexafluorophosphate.

Molecular Properties

Compound NameN-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]aniline hexafluorophosphate
PubChem CID161264270
Molecular FormulaC21H25F6N2P
Molecular Weight450.41 g/mol
Exact Mass450.17
IUPAC NameN-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]aniline hexafluorophosphate
SMILESCCC[N+]1=C(/C=C/Nc2ccccc2)C(C)(C)c2ccccc21.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C21H24N2.F6P/c1-4-16-23-19-13-9-8-12-18(19)21(2,3)20(23)14-15-22-17-10-6-5-7-11-17;1-7(2,3,4,5)6/h5-15H,4,16H2,1-3H3;/q;-1/p+1
InChIKeyXIALJMFTWUDNLU-UHFFFAOYSA-O
XLogP8.48
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.41
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]aniline hexafluorophosphate with MolForge

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

Launch Full Analysis

Related Compounds

N-[(1E,3E)-4-[3,3-dimethyl-1-(3-tritiopropyl)indol-1-ium-2-yl]buta-1,3-dienyl]aniline
CID 154597393
N-[(E)-2-(3,3-dimethyl-5-nitro-1-propylindol-1-ium-2-yl)ethenyl]aniline perchlorate
CID 158107168
3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propane-1-sulfonate
CID 177388251
2-(2-anilinoethenyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid
CID 123283424
sodium 3-[2-[(E)-2-anilinoethenyl]-3-methyl-1-(3-sulfopropyl)indol-1-ium-3-yl]propane-1-sulfonic acid
CID 86639981
4-methoxy-N-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]aniline
CID 6438043
N-[2-[3-[4-[2-(2-anilinoethenyl)-1,1-dimethylbenzo[e]indol-3-ium-3-yl]phenyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline
CID 59400426
3-[2-(2-anilinoethenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
CID 123943027
2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate;carboxymethyl(trimethyl)azanium
CID 86589125
3,3-dimethyl-1-(2-phenoxyethyl)-2-(2-pyridin-2-ylethenyl)indol-1-ium
CID 59693526
2-(4-anilinobuta-1,3-dienyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 152754531
2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-hexyl-3,3-dimethylindole
CID 123469576

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]aniline hexafluorophosphate?
The IUPAC name of N-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]aniline hexafluorophosphate (CID 161264270) is N-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]aniline hexafluorophosphate.
What is the SMILES notation for N-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]aniline hexafluorophosphate?
The canonical SMILES for N-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]aniline hexafluorophosphate is CCC[N+]1=C(/C=C/Nc2ccccc2)C(C)(C)c2ccccc21.F[P-](F)(F)(F)(F)F.
What is the InChIKey of N-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]aniline hexafluorophosphate?
The InChIKey is XIALJMFTWUDNLU-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N2.F6P/c1-4-16-23-19-13-9-8-12-18(19)21(2,3)20(23)14-15-22-17-10-6-5-7-11-17;1-7(2,3,4,5)6/h5-15H,4,16H2,1-3H3;/q;-1/p+1.
What are the key properties of N-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]aniline hexafluorophosphate?
N-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]aniline hexafluorophosphate has a molecular weight of 450.41 g/mol, XLogP of 8.48, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]aniline hexafluorophosphate is sourced from PubChem (CID 161264270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).