cyclohexyl-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]azanium

C25H42NO3+ — CID 2246355

IUPACcyclohexyl-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]azanium
SMILESCC(C)(C)c1cc(CCCOC(=O)C[NH2+]C2CCCCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H41NO3/c1-24(2,3)20-15-18(16-21(23(20)28)25(4,5)6)11-10-14-29-22(27)17-26-19-12-8-7-9-13-19/h15-16,19,26,28H,7-14,17H2,1-6H3/p+1
InChIKeyHBSXVCGCAQXIRF-UHFFFAOYSA-O
MW404.62 g/mol
LogP4.36
Rot. Bonds7

About cyclohexyl-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]azanium

cyclohexyl-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]azanium (PubChem CID 2246355) has the molecular formula C25H42NO3+ and a molecular weight of 404.62 g/mol. Its IUPAC name is cyclohexyl-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]azanium.

Molecular Properties

Compound Namecyclohexyl-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]azanium
PubChem CID2246355
Molecular FormulaC25H42NO3+
Molecular Weight404.62 g/mol
Exact Mass404.32
IUPAC Namecyclohexyl-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]azanium
SMILESCC(C)(C)c1cc(CCCOC(=O)C[NH2+]C2CCCCC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C25H41NO3/c1-24(2,3)20-15-18(16-21(23(20)28)25(4,5)6)11-10-14-29-22(27)17-26-19-12-8-7-9-13-19/h15-16,19,26,28H,7-14,17H2,1-6H3/p+1
InChIKeyHBSXVCGCAQXIRF-UHFFFAOYSA-O
XLogP4.36
TPSA63.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.62
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]azanium?
The IUPAC name of cyclohexyl-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]azanium (CID 2246355) is cyclohexyl-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]azanium.
What is the SMILES notation for cyclohexyl-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]azanium?
The canonical SMILES for cyclohexyl-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]azanium is CC(C)(C)c1cc(CCCOC(=O)C[NH2+]C2CCCCC2)cc(C(C)(C)C)c1O.
What is the InChIKey of cyclohexyl-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]azanium?
The InChIKey is HBSXVCGCAQXIRF-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H41NO3/c1-24(2,3)20-15-18(16-21(23(20)28)25(4,5)6)11-10-14-29-22(27)17-26-19-12-8-7-9-13-19/h15-16,19,26,28H,7-14,17H2,1-6H3/p+1.
What are the key properties of cyclohexyl-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]azanium?
cyclohexyl-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]azanium has a molecular weight of 404.62 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propoxy]-2-oxoethyl]azanium is sourced from PubChem (CID 2246355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).