benzyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-(2-phenylethyl)azanium

C30H40NO+ — CID 7444512

IUPACbenzyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-(2-phenylethyl)azanium
SMILESCC(C)(C)c1cc(C[NH+](CCc2ccccc2)Cc2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H39NO/c1-29(2,3)26-19-25(20-27(28(26)32)30(4,5)6)22-31(21-24-15-11-8-12-16-24)18-17-23-13-9-7-10-14-23/h7-16,19-20,32H,17-18,21-22H2,1-6H3/p+1
InChIKeyUHHUAHDGMDLXJH-UHFFFAOYSA-O
MW430.66 g/mol
LogP5.82
Rot. Bonds7

About benzyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-(2-phenylethyl)azanium

benzyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-(2-phenylethyl)azanium (PubChem CID 7444512) has the molecular formula C30H40NO+ and a molecular weight of 430.66 g/mol. Its IUPAC name is benzyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-(2-phenylethyl)azanium.

Molecular Properties

Compound Namebenzyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-(2-phenylethyl)azanium
PubChem CID7444512
Molecular FormulaC30H40NO+
Molecular Weight430.66 g/mol
Exact Mass430.31
IUPAC Namebenzyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-(2-phenylethyl)azanium
SMILESCC(C)(C)c1cc(C[NH+](CCc2ccccc2)Cc2ccccc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C30H39NO/c1-29(2,3)26-19-25(20-27(28(26)32)30(4,5)6)22-31(21-24-15-11-8-12-16-24)18-17-23-13-9-7-10-14-23/h7-16,19-20,32H,17-18,21-22H2,1-6H3/p+1
InChIKeyUHHUAHDGMDLXJH-UHFFFAOYSA-O
XLogP5.82
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.66
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

4-[2-(4-benzylphenyl)ethyl]-2,6-ditert-butylphenol
CID 149334289
2-phenylethyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 19379177
benzene;2,6-ditert-butyl-4-phenylphenol
CID 175516792
phenyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 139663069
4-[(benzhydrylideneamino)methyl]-2,6-ditert-butylphenol
CID 176907688
2,6-ditert-butyl-4-(3-phenylprop-2-enyl)phenol
CID 54063316
benzyl-[(5-methylfuran-2-yl)methyl]-(2-phenylethyl)azanium
CID 7318686
5-(3,5-ditert-butyl-4-hydroxyphenyl)-N-hydroxy-N-(2-phenylethyl)pentanethioamide
CID 19909148
4-(4-anilinoanilino)-2,6-ditert-butylphenol
CID 14649918
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[10-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoyl]anthracen-9-yl]propan-1-one
CID 154019174
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoylamino]phenyl]propanamide
CID 18941460
4-butyl-2,6-ditert-butylphenol
CID 158079570

Frequently Asked Questions

What is the IUPAC name of benzyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-(2-phenylethyl)azanium?
The IUPAC name of benzyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-(2-phenylethyl)azanium (CID 7444512) is benzyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-(2-phenylethyl)azanium.
What is the SMILES notation for benzyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-(2-phenylethyl)azanium?
The canonical SMILES for benzyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-(2-phenylethyl)azanium is CC(C)(C)c1cc(C[NH+](CCc2ccccc2)Cc2ccccc2)cc(C(C)(C)C)c1O.
What is the InChIKey of benzyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-(2-phenylethyl)azanium?
The InChIKey is UHHUAHDGMDLXJH-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H39NO/c1-29(2,3)26-19-25(20-27(28(26)32)30(4,5)6)22-31(21-24-15-11-8-12-16-24)18-17-23-13-9-7-10-14-23/h7-16,19-20,32H,17-18,21-22H2,1-6H3/p+1.
What are the key properties of benzyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-(2-phenylethyl)azanium?
benzyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-(2-phenylethyl)azanium has a molecular weight of 430.66 g/mol, XLogP of 5.82, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-(2-phenylethyl)azanium is sourced from PubChem (CID 7444512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).