2-[[4-(aminomethyl)-2,6-ditert-butylphenyl]-octadecoxymethyl]-2-(hydroxymethyl)propane-1,3-diol

C38H71NO4 — CID 174609351

IUPAC2-[[4-(aminomethyl)-2,6-ditert-butylphenyl]-octadecoxymethyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESCCCCCCCCCCCCCCCCCCOC(c1c(C(C)(C)C)cc(CN)cc1C(C)(C)C)C(CO)(CO)CO
InChIInChI=1S/C38H71NO4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-43-35(38(28-40,29-41)30-42)34-32(36(2,3)4)25-31(27-39)26-33(34)37(5,6)7/h25-26,35,40-42H,8-24,27-30,39H2,1-7H3
InChIKeyHOQTUVFWEYBXBR-UHFFFAOYSA-N
MW605.99 g/mol
LogP9.02
Rot. Bonds24

About 2-[[4-(aminomethyl)-2,6-ditert-butylphenyl]-octadecoxymethyl]-2-(hydroxymethyl)propane-1,3-diol

2-[[4-(aminomethyl)-2,6-ditert-butylphenyl]-octadecoxymethyl]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 174609351) has the molecular formula C38H71NO4 and a molecular weight of 605.99 g/mol. Its IUPAC name is 2-[[4-(aminomethyl)-2,6-ditert-butylphenyl]-octadecoxymethyl]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[[4-(aminomethyl)-2,6-ditert-butylphenyl]-octadecoxymethyl]-2-(hydroxymethyl)propane-1,3-diol
PubChem CID174609351
Molecular FormulaC38H71NO4
Molecular Weight605.99 g/mol
Exact Mass605.54
IUPAC Name2-[[4-(aminomethyl)-2,6-ditert-butylphenyl]-octadecoxymethyl]-2-(hydroxymethyl)propane-1,3-diol
SMILESCCCCCCCCCCCCCCCCCCOC(c1c(C(C)(C)C)cc(CN)cc1C(C)(C)C)C(CO)(CO)CO
InChIInChI=1S/C38H71NO4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-43-35(38(28-40,29-41)30-42)34-32(36(2,3)4)25-31(27-39)26-33(34)37(5,6)7/h25-26,35,40-42H,8-24,27-30,39H2,1-7H3
InChIKeyHOQTUVFWEYBXBR-UHFFFAOYSA-N
XLogP9.02
TPSA95.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.99
LogP ≤ 59.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(hydroxymethyl)-2-[phenyl(tridecoxy)methyl]propane-1,3-diol
CID 175332713
2-[[4-(aminomethyl)phenyl]-(8-methylnonoxy)methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 175318186
octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-octadecoxypropanoate
CID 141354914
2-[(2,6-ditert-butyl-4-ethylphenoxy)-(2,6-ditert-butyl-4-ethylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate
CID 175044934
hexyl 4-(3,5-ditert-butyl-4-hydroxyphenyl)-3-methylbutanoate
CID 174248124
2,6-ditert-butyl-4-(didodecoxyphosphorylmethyl)phenol
CID 23358457
2,6-ditert-butyl-4-(3-octoxybut-3-enyl)phenol
CID 58783098
(3,4,5-trioctadecoxyphenyl)methanamine
CID 86674041
2-[[4-(aminomethyl)-2,6-ditert-butylphenoxy]methyl]-2-(hydroxymethyl)propane-1,3-diol
CID 174262746
2-[2-[2-(2-hexadecoxypropoxy)propoxy]propoxy]propyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 101147997
2-tert-butyl-4-(decoxymethyl)-6-propan-2-ylphenol
CID 87421639
(3,5-ditert-butyl-4-hydroxyphenyl)methyl dioctyl phosphate
CID 140986607

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(aminomethyl)-2,6-ditert-butylphenyl]-octadecoxymethyl]-2-(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 2-[[4-(aminomethyl)-2,6-ditert-butylphenyl]-octadecoxymethyl]-2-(hydroxymethyl)propane-1,3-diol (CID 174609351) is 2-[[4-(aminomethyl)-2,6-ditert-butylphenyl]-octadecoxymethyl]-2-(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 2-[[4-(aminomethyl)-2,6-ditert-butylphenyl]-octadecoxymethyl]-2-(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 2-[[4-(aminomethyl)-2,6-ditert-butylphenyl]-octadecoxymethyl]-2-(hydroxymethyl)propane-1,3-diol is CCCCCCCCCCCCCCCCCCOC(c1c(C(C)(C)C)cc(CN)cc1C(C)(C)C)C(CO)(CO)CO.
What is the InChIKey of 2-[[4-(aminomethyl)-2,6-ditert-butylphenyl]-octadecoxymethyl]-2-(hydroxymethyl)propane-1,3-diol?
The InChIKey is HOQTUVFWEYBXBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H71NO4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-43-35(38(28-40,29-41)30-42)34-32(36(2,3)4)25-31(27-39)26-33(34)37(5,6)7/h25-26,35,40-42H,8-24,27-30,39H2,1-7H3.
What are the key properties of 2-[[4-(aminomethyl)-2,6-ditert-butylphenyl]-octadecoxymethyl]-2-(hydroxymethyl)propane-1,3-diol?
2-[[4-(aminomethyl)-2,6-ditert-butylphenyl]-octadecoxymethyl]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 605.99 g/mol, XLogP of 9.02, 24 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aminomethyl)-2,6-ditert-butylphenyl]-octadecoxymethyl]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 174609351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).