N-[(E)-2-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)ethenyl]aniline;perchloric acid

C21H20ClN2O5+ — CID 126960827

IUPACN-[(E)-2-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)ethenyl]aniline;perchloric acid
SMILESCC[n+]1c(/C=C/Nc2ccccc2)oc2ccc3ccccc3c21.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C21H18N2O.ClHO4/c1-2-23-20(14-15-22-17-9-4-3-5-10-17)24-19-13-12-16-8-6-7-11-18(16)21(19)23;2-1(3,4)5/h3-15H,2H2,1H3;(H,2,3,4,5)/p+1
InChIKeyCLKBUDFPPZJMHT-UHFFFAOYSA-O
MW415.85 g/mol
LogP0.85
Rot. Bonds4

About N-[(E)-2-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)ethenyl]aniline;perchloric acid

N-[(E)-2-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)ethenyl]aniline;perchloric acid (PubChem CID 126960827) has the molecular formula C21H20ClN2O5+ and a molecular weight of 415.85 g/mol. Its IUPAC name is N-[(E)-2-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)ethenyl]aniline;perchloric acid.

Molecular Properties

Compound NameN-[(E)-2-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)ethenyl]aniline;perchloric acid
PubChem CID126960827
Molecular FormulaC21H20ClN2O5+
Molecular Weight415.85 g/mol
Exact Mass415.11
IUPAC NameN-[(E)-2-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)ethenyl]aniline;perchloric acid
SMILESCC[n+]1c(/C=C/Nc2ccccc2)oc2ccc3ccccc3c21.[O-][Cl+3]([O-])([O-])O
InChIInChI=1S/C21H18N2O.ClHO4/c1-2-23-20(14-15-22-17-9-4-3-5-10-17)24-19-13-12-16-8-6-7-11-18(16)21(19)23;2-1(3,4)5/h3-15H,2H2,1H3;(H,2,3,4,5)/p+1
InChIKeyCLKBUDFPPZJMHT-UHFFFAOYSA-O
XLogP0.85
TPSA118.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.85
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-2-(3-ethyl-5-methoxy-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline iodide
CID 91733250
N-[(E)-2-(3-propyl-1,3-benzoxazol-3-ium-2-yl)ethenyl]aniline
CID 20668137
N-[(E)-2-benzo[e][1,3]benzoxazol-2-ylethenyl]aniline
CID 127259737
3-[5-chloro-3-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)prop-2-enylidene]benzimidazol-1-yl]propyl-triethylazanium perchlorate
CID 158450958
[2-[(E)-2-[(Z)-(1-ethylbenzo[e][1,3]benzoxazol-2-ylidene)methyl]but-1-enyl]benzo[e][1,3]benzoxazol-1-ium-1-yl]methanesulfonate
CID 59937945
1-acetyl-2-[[(2Z)-3-ethyl-2-[(2E)-2-[(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)methylidene]butylidene]-1,3-benzoxazol-5-yl]amino]cyclopropane-1-carboxylate
CID 20618948
4-[2-(2-anilinoethenyl)-6-fluoro-1,3-benzoxazol-3-ium-3-yl]butane-1-sulfonic acid
CID 72528545
[(2Z)-2-[(2E)-2-[[1-(sulfomethyl)benzo[e][1,3]benzoxazol-1-ium-2-yl]methylidene]butylidene]benzo[e][1,3]benzoxazol-1-yl]methanesulfonic acid
CID 20697759
N-[(E)-2-(3-ethyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl)ethenyl]aniline
CID 6041777
1-ethyl-2-[(E,3E)-3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]benzo[e][1,3]benzoxazol-1-ium
CID 59895710
N-[2-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)ethenyl]aniline iodide
CID 71380353
1-ethyl-2-[1-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)propylidene]benzo[e][1,3]benzoxazole
CID 59956001

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)ethenyl]aniline;perchloric acid?
The IUPAC name of N-[(E)-2-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)ethenyl]aniline;perchloric acid (CID 126960827) is N-[(E)-2-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)ethenyl]aniline;perchloric acid.
What is the SMILES notation for N-[(E)-2-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)ethenyl]aniline;perchloric acid?
The canonical SMILES for N-[(E)-2-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)ethenyl]aniline;perchloric acid is CC[n+]1c(/C=C/Nc2ccccc2)oc2ccc3ccccc3c21.[O-][Cl+3]([O-])([O-])O.
What is the InChIKey of N-[(E)-2-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)ethenyl]aniline;perchloric acid?
The InChIKey is CLKBUDFPPZJMHT-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H18N2O.ClHO4/c1-2-23-20(14-15-22-17-9-4-3-5-10-17)24-19-13-12-16-8-6-7-11-18(16)21(19)23;2-1(3,4)5/h3-15H,2H2,1H3;(H,2,3,4,5)/p+1.
What are the key properties of N-[(E)-2-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)ethenyl]aniline;perchloric acid?
N-[(E)-2-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)ethenyl]aniline;perchloric acid has a molecular weight of 415.85 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-(1-ethylbenzo[e][1,3]benzoxazol-1-ium-2-yl)ethenyl]aniline;perchloric acid is sourced from PubChem (CID 126960827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).