[4-[(E)-11-[tert-butyl(dimethyl)silyl]undec-9-enoxy]carbonylphenyl]azanium

C24H42NO2Si+ — CID 134973757

IUPAC[4-[(E)-11-[tert-butyl(dimethyl)silyl]undec-9-enoxy]carbonylphenyl]azanium
SMILESCC(C)(C)[Si](C)(C)C/C=C/CCCCCCCCOC(=O)c1ccc([NH3+])cc1
InChIInChI=1S/C24H41NO2Si/c1-24(2,3)28(4,5)20-14-12-10-8-6-7-9-11-13-19-27-23(26)21-15-17-22(25)18-16-21/h12,14-18H,6-11,13,19-20,25H2,1-5H3/p+1/b14-12+
InChIKeyOJGKBEZCKIBTGV-WYMLVPIESA-O
MW404.69 g/mol
LogP6.51
Rot. Bonds12

About [4-[(E)-11-[tert-butyl(dimethyl)silyl]undec-9-enoxy]carbonylphenyl]azanium

[4-[(E)-11-[tert-butyl(dimethyl)silyl]undec-9-enoxy]carbonylphenyl]azanium (PubChem CID 134973757) has the molecular formula C24H42NO2Si+ and a molecular weight of 404.69 g/mol. Its IUPAC name is [4-[(E)-11-[tert-butyl(dimethyl)silyl]undec-9-enoxy]carbonylphenyl]azanium.

Molecular Properties

Compound Name[4-[(E)-11-[tert-butyl(dimethyl)silyl]undec-9-enoxy]carbonylphenyl]azanium
PubChem CID134973757
Molecular FormulaC24H42NO2Si+
Molecular Weight404.69 g/mol
Exact Mass404.30
IUPAC Name[4-[(E)-11-[tert-butyl(dimethyl)silyl]undec-9-enoxy]carbonylphenyl]azanium
SMILESCC(C)(C)[Si](C)(C)C/C=C/CCCCCCCCOC(=O)c1ccc([NH3+])cc1
InChIInChI=1S/C24H41NO2Si/c1-24(2,3)28(4,5)20-14-12-10-8-6-7-9-11-13-19-27-23(26)21-15-17-22(25)18-16-21/h12,14-18H,6-11,13,19-20,25H2,1-5H3/p+1/b14-12+
InChIKeyOJGKBEZCKIBTGV-WYMLVPIESA-O
XLogP6.51
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.69
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-O-dodecyl 4-O-octadec-9-enyl benzene-1,4-dicarboxylate
CID 54427395
1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate
CID 67832081
1-O-butyl 4-O-[(Z)-docos-13-enyl] benzene-1,4-dicarboxylate
CID 67832086
4-O-[(E)-dodec-2-enyl] 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740438
[(E)-heptadec-10-enyl] 4-hydroxybenzoate
CID 101322343
[(E)-octadec-6-enyl] 4-hydroxybenzoate
CID 101322355
20-oxoicos-10-enyl benzoate
CID 168984683
ethyl 4-[(E)-10-[4-(trifluoromethyl)benzoyl]oxydec-2-enyl]benzoate
CID 162393415
[(E)-dec-4-enyl] 4-hydroxybenzoate
CID 101322255
bis[(Z)-octadec-11-enyl] 1-methylpyridin-1-ium-3,5-dicarboxylate
CID 101335307
[(E)-dec-3-enyl] 4-hydroxybenzoate
CID 101322254
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-11-[tert-butyl(dimethyl)silyl]undec-9-enoxy]carbonylphenyl]azanium?
The IUPAC name of [4-[(E)-11-[tert-butyl(dimethyl)silyl]undec-9-enoxy]carbonylphenyl]azanium (CID 134973757) is [4-[(E)-11-[tert-butyl(dimethyl)silyl]undec-9-enoxy]carbonylphenyl]azanium.
What is the SMILES notation for [4-[(E)-11-[tert-butyl(dimethyl)silyl]undec-9-enoxy]carbonylphenyl]azanium?
The canonical SMILES for [4-[(E)-11-[tert-butyl(dimethyl)silyl]undec-9-enoxy]carbonylphenyl]azanium is CC(C)(C)[Si](C)(C)C/C=C/CCCCCCCCOC(=O)c1ccc([NH3+])cc1.
What is the InChIKey of [4-[(E)-11-[tert-butyl(dimethyl)silyl]undec-9-enoxy]carbonylphenyl]azanium?
The InChIKey is OJGKBEZCKIBTGV-WYMLVPIESA-O. The full InChI is InChI=1S/C24H41NO2Si/c1-24(2,3)28(4,5)20-14-12-10-8-6-7-9-11-13-19-27-23(26)21-15-17-22(25)18-16-21/h12,14-18H,6-11,13,19-20,25H2,1-5H3/p+1/b14-12+.
What are the key properties of [4-[(E)-11-[tert-butyl(dimethyl)silyl]undec-9-enoxy]carbonylphenyl]azanium?
[4-[(E)-11-[tert-butyl(dimethyl)silyl]undec-9-enoxy]carbonylphenyl]azanium has a molecular weight of 404.69 g/mol, XLogP of 6.51, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-11-[tert-butyl(dimethyl)silyl]undec-9-enoxy]carbonylphenyl]azanium is sourced from PubChem (CID 134973757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).