octyl 3-[3-(8-aza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-7-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate

C27H37N2O3+ — CID 137064162

IUPACoctyl 3-[3-(8-aza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-7-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
SMILESCCCCCCCCOC(=O)CCc1cc([N+]2=Nc3ccccc32)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H36N2O3/c1-5-6-7-8-9-12-17-32-25(30)16-15-20-18-21(27(2,3)4)26(31)24(19-20)29-23-14-11-10-13-22(23)28-29/h10-11,13-14,18-19H,5-9,12,15-17H2,1-4H3/p+1
InChIKeyBGBGQOBTMRKLOK-UHFFFAOYSA-O
MW437.60 g/mol
LogP7.46
Rot. Bonds11

About octyl 3-[3-(8-aza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-7-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate

octyl 3-[3-(8-aza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-7-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate (PubChem CID 137064162) has the molecular formula C27H37N2O3+ and a molecular weight of 437.60 g/mol. Its IUPAC name is octyl 3-[3-(8-aza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-7-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate.

Molecular Properties

Compound Nameoctyl 3-[3-(8-aza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-7-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
PubChem CID137064162
Molecular FormulaC27H37N2O3+
Molecular Weight437.60 g/mol
Exact Mass437.28
IUPAC Nameoctyl 3-[3-(8-aza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-7-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate
SMILESCCCCCCCCOC(=O)CCc1cc([N+]2=Nc3ccccc32)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C27H36N2O3/c1-5-6-7-8-9-12-17-32-25(30)16-15-20-18-21(27(2,3)4)26(31)24(19-20)29-23-14-11-10-13-22(23)28-29/h10-11,13-14,18-19H,5-9,12,15-17H2,1-4H3/p+1
InChIKeyBGBGQOBTMRKLOK-UHFFFAOYSA-O
XLogP7.46
TPSA61.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.60
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze octyl 3-[3-(8-aza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-7-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate with MolForge

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Related Compounds

octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 158452826
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;phenol
CID 22445844
methane;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88503135
tetradecyl 3-(3-tert-butyl-4-hydroxy-5-methylphenyl)propanoate
CID 118862021
octyl 3-(3-tert-butyl-4-hydroxy-5-phenylphenyl)propanoate
CID 140971201
2,6-ditert-butyl-4-methylphenol;octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 88606677
pentadecyl 3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)propanoate
CID 118862212
butyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate;methane
CID 160740972
hexyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate
CID 175394053
2,6-ditert-butylphenol;octadecyl 3-phenylpropanoate
CID 22360656
octadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 19979679
7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 22561152

Frequently Asked Questions

What is the IUPAC name of octyl 3-[3-(8-aza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-7-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate?
The IUPAC name of octyl 3-[3-(8-aza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-7-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate (CID 137064162) is octyl 3-[3-(8-aza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-7-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate.
What is the SMILES notation for octyl 3-[3-(8-aza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-7-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate?
The canonical SMILES for octyl 3-[3-(8-aza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-7-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate is CCCCCCCCOC(=O)CCc1cc([N+]2=Nc3ccccc32)c(O)c(C(C)(C)C)c1.
What is the InChIKey of octyl 3-[3-(8-aza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-7-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate?
The InChIKey is BGBGQOBTMRKLOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H36N2O3/c1-5-6-7-8-9-12-17-32-25(30)16-15-20-18-21(27(2,3)4)26(31)24(19-20)29-23-14-11-10-13-22(23)28-29/h10-11,13-14,18-19H,5-9,12,15-17H2,1-4H3/p+1.
What are the key properties of octyl 3-[3-(8-aza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-7-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate?
octyl 3-[3-(8-aza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-7-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate has a molecular weight of 437.60 g/mol, XLogP of 7.46, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-[3-(8-aza-7-azoniabicyclo[4.2.0]octa-1,3,5,7-tetraen-7-yl)-5-tert-butyl-4-hydroxyphenyl]propanoate is sourced from PubChem (CID 137064162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).