N-[(E)-2-(3,3-dimethyl-5-nitro-1-propylindol-1-ium-2-yl)ethenyl]aniline perchlorate

C21H24ClN3O6 — CID 158107168

IUPACN-[(E)-2-(3,3-dimethyl-5-nitro-1-propylindol-1-ium-2-yl)ethenyl]aniline perchlorate
SMILESCCC[N+]1=C(/C=C/Nc2ccccc2)C(C)(C)c2cc([N+](=O)[O-])ccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H23N3O2.ClHO4/c1-4-14-23-19-11-10-17(24(25)26)15-18(19)21(2,3)20(23)12-13-22-16-8-6-5-7-9-16;2-1(3,4)5/h5-13,15H,4,14H2,1-3H3;(H,2,3,4,5)
InChIKeyFPZBUCOAAWYQNR-UHFFFAOYSA-N
MW449.89 g/mol
LogP0.25
Rot. Bonds6

About N-[(E)-2-(3,3-dimethyl-5-nitro-1-propylindol-1-ium-2-yl)ethenyl]aniline perchlorate

N-[(E)-2-(3,3-dimethyl-5-nitro-1-propylindol-1-ium-2-yl)ethenyl]aniline perchlorate (PubChem CID 158107168) has the molecular formula C21H24ClN3O6 and a molecular weight of 449.89 g/mol. Its IUPAC name is N-[(E)-2-(3,3-dimethyl-5-nitro-1-propylindol-1-ium-2-yl)ethenyl]aniline perchlorate.

Molecular Properties

Compound NameN-[(E)-2-(3,3-dimethyl-5-nitro-1-propylindol-1-ium-2-yl)ethenyl]aniline perchlorate
PubChem CID158107168
Molecular FormulaC21H24ClN3O6
Molecular Weight449.89 g/mol
Exact Mass449.14
IUPAC NameN-[(E)-2-(3,3-dimethyl-5-nitro-1-propylindol-1-ium-2-yl)ethenyl]aniline perchlorate
SMILESCCC[N+]1=C(/C=C/Nc2ccccc2)C(C)(C)c2cc([N+](=O)[O-])ccc21.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H23N3O2.ClHO4/c1-4-14-23-19-11-10-17(24(25)26)15-18(19)21(2,3)20(23)12-13-22-16-8-6-5-7-9-16;2-1(3,4)5/h5-13,15H,4,14H2,1-3H3;(H,2,3,4,5)
InChIKeyFPZBUCOAAWYQNR-UHFFFAOYSA-N
XLogP0.25
TPSA150.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.89
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(E)-2-anilinoethenyl]-3,3-dimethyl-5-nitroindol-1-ium-1-yl]propane-1-sulfonate
CID 177388251
N-[(E)-2-(3,3-dimethyl-1-propylindol-1-ium-2-yl)ethenyl]aniline hexafluorophosphate
CID 161264270
2-[(E)-2-anilinoethenyl]-1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-5-sulfonate;carboxymethyl(trimethyl)azanium
CID 86589125
N-[(1E,3E)-4-[3,3-dimethyl-1-(3-tritiopropyl)indol-1-ium-2-yl]buta-1,3-dienyl]aniline
CID 154597393
2-(4-anilinobuta-1,3-dienyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonic acid
CID 152754531
3-[2-(2-anilinoethenyl)-5-[(1,3-dioxoisoindol-2-yl)methyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
CID 123943027
(2E)-3,3-dibenzyl-2-[(E)-3-[3,3-dimethyl-1-(3-methylbutyl)-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1-(3-methylbutyl)-5-nitroindole
CID 58160789
6-[2-[(1E,3E)-4-anilinobuta-1,3-dienyl]-3,3-dimethyl-5-sulfoindol-1-ium-1-yl]hexanoic acid
CID 58937777
3-[3,3-dimethyl-2-[(E)-2-(5-nitro-2-oxidophenyl)ethenyl]indol-1-ium-1-yl]propanoate;manganese
CID 58750907
2-(2-anilinoethenyl)-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-4-carboxylic acid
CID 123283424
(2'E)-2'-[(E)-3-[1-[[4-[[3,3-dimethyl-2-[(E,3E)-3-(1'-methylspiro[cyclohexane-1,3'-indole]-2'-ylidene)prop-1-enyl]-5-nitroindol-1-ium-1-yl]methyl]phenyl]methyl]-3,3-dimethyl-5-nitroindol-1-ium-2-yl]prop-2-enylidene]-1'-methylspiro[cyclohexane-1,3'-indole] diperchlorate
CID 159233020
1-butyl-2-[3-(1-ethyl-5-methoxy-3,3-dimethylindol-2-ylidene)prop-1-enyl]-3,3-dimethyl-5-nitroindol-1-ium
CID 72606771

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-(3,3-dimethyl-5-nitro-1-propylindol-1-ium-2-yl)ethenyl]aniline perchlorate?
The IUPAC name of N-[(E)-2-(3,3-dimethyl-5-nitro-1-propylindol-1-ium-2-yl)ethenyl]aniline perchlorate (CID 158107168) is N-[(E)-2-(3,3-dimethyl-5-nitro-1-propylindol-1-ium-2-yl)ethenyl]aniline perchlorate.
What is the SMILES notation for N-[(E)-2-(3,3-dimethyl-5-nitro-1-propylindol-1-ium-2-yl)ethenyl]aniline perchlorate?
The canonical SMILES for N-[(E)-2-(3,3-dimethyl-5-nitro-1-propylindol-1-ium-2-yl)ethenyl]aniline perchlorate is CCC[N+]1=C(/C=C/Nc2ccccc2)C(C)(C)c2cc([N+](=O)[O-])ccc21.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of N-[(E)-2-(3,3-dimethyl-5-nitro-1-propylindol-1-ium-2-yl)ethenyl]aniline perchlorate?
The InChIKey is FPZBUCOAAWYQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2.ClHO4/c1-4-14-23-19-11-10-17(24(25)26)15-18(19)21(2,3)20(23)12-13-22-16-8-6-5-7-9-16;2-1(3,4)5/h5-13,15H,4,14H2,1-3H3;(H,2,3,4,5).
What are the key properties of N-[(E)-2-(3,3-dimethyl-5-nitro-1-propylindol-1-ium-2-yl)ethenyl]aniline perchlorate?
N-[(E)-2-(3,3-dimethyl-5-nitro-1-propylindol-1-ium-2-yl)ethenyl]aniline perchlorate has a molecular weight of 449.89 g/mol, XLogP of 0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(3,3-dimethyl-5-nitro-1-propylindol-1-ium-2-yl)ethenyl]aniline perchlorate is sourced from PubChem (CID 158107168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).