4-[2-(didodecylamino)-1-[2-(didodecylamino)ethoxy]ethoxy]phenol

C58H112N2O3 — CID 139956480

IUPAC4-[2-(didodecylamino)-1-[2-(didodecylamino)ethoxy]ethoxy]phenol
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)CCOC(CN(CCCCCCCCCCCC)CCCCCCCCCCCC)Oc1ccc(O)cc1
InChIInChI=1S/C58H112N2O3/c1-5-9-13-17-21-25-29-33-37-41-49-59(50-42-38-34-30-26-22-18-14-10-6-2)53-54-62-58(63-57-47-45-56(61)46-48-57)55-60(51-43-39-35-31-27-23-19-15-11-7-3)52-44-40-36-32-28-24-20-16-12-8-4/h45-48,58,61H,5-44,49-55H2,1-4H3
InChIKeyYTKSOCXZGZOJQZ-UHFFFAOYSA-N
MW885.54 g/mol
LogP18.40
Rot. Bonds52

About 4-[2-(didodecylamino)-1-[2-(didodecylamino)ethoxy]ethoxy]phenol

4-[2-(didodecylamino)-1-[2-(didodecylamino)ethoxy]ethoxy]phenol (PubChem CID 139956480) has the molecular formula C58H112N2O3 and a molecular weight of 885.54 g/mol. Its IUPAC name is 4-[2-(didodecylamino)-1-[2-(didodecylamino)ethoxy]ethoxy]phenol.

Molecular Properties

Compound Name4-[2-(didodecylamino)-1-[2-(didodecylamino)ethoxy]ethoxy]phenol
PubChem CID139956480
Molecular FormulaC58H112N2O3
Molecular Weight885.54 g/mol
Exact Mass884.87
IUPAC Name4-[2-(didodecylamino)-1-[2-(didodecylamino)ethoxy]ethoxy]phenol
SMILESCCCCCCCCCCCCN(CCCCCCCCCCCC)CCOC(CN(CCCCCCCCCCCC)CCCCCCCCCCCC)Oc1ccc(O)cc1
InChIInChI=1S/C58H112N2O3/c1-5-9-13-17-21-25-29-33-37-41-49-59(50-42-38-34-30-26-22-18-14-10-6-2)53-54-62-58(63-57-47-45-56(61)46-48-57)55-60(51-43-39-35-31-27-23-19-15-11-7-3)52-44-40-36-32-28-24-20-16-12-8-4/h45-48,58,61H,5-44,49-55H2,1-4H3
InChIKeyYTKSOCXZGZOJQZ-UHFFFAOYSA-N
XLogP18.40
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds52
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.54
LogP ≤ 518.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[2-(dioctylamino)-1-[2-(dioctylamino)ethoxy]ethoxy]phenol
CID 139956708
4-[3-(dioctylamino)-1-[3-(dioctylamino)propoxy]propoxy]phenol
CID 139956249
4-[3-(dihexylamino)-1-[3-(dihexylamino)propoxy]propoxy]phenol
CID 139956478
4-octan-3-yloxyphenol
CID 54268247
4-octadecoxyphenol
CID 22179059
5-(dioctylamino)pentyl 4-hydroxybenzoate
CID 139714334
5-(diheptylamino)pentyl 4-hydroxybenzoate
CID 139714343
4-[(2R)-1-butoxypropan-2-yl]oxyphenol
CID 14418920
4-(4-octan-2-yloxyphenyl)phenol
CID 14419509
4-[4-[(2S)-octan-2-yl]oxyphenyl]phenol
CID 14419511
(4-hydroxyphenyl) sulfate;trihexyl(tetradecyl)phosphanium
CID 69246963
4-[5-[heptadecyl(hydroxymethyl)amino]pentoxymethylamino]phenol
CID 58904322

Frequently Asked Questions

What is the IUPAC name of 4-[2-(didodecylamino)-1-[2-(didodecylamino)ethoxy]ethoxy]phenol?
The IUPAC name of 4-[2-(didodecylamino)-1-[2-(didodecylamino)ethoxy]ethoxy]phenol (CID 139956480) is 4-[2-(didodecylamino)-1-[2-(didodecylamino)ethoxy]ethoxy]phenol.
What is the SMILES notation for 4-[2-(didodecylamino)-1-[2-(didodecylamino)ethoxy]ethoxy]phenol?
The canonical SMILES for 4-[2-(didodecylamino)-1-[2-(didodecylamino)ethoxy]ethoxy]phenol is CCCCCCCCCCCCN(CCCCCCCCCCCC)CCOC(CN(CCCCCCCCCCCC)CCCCCCCCCCCC)Oc1ccc(O)cc1.
What is the InChIKey of 4-[2-(didodecylamino)-1-[2-(didodecylamino)ethoxy]ethoxy]phenol?
The InChIKey is YTKSOCXZGZOJQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H112N2O3/c1-5-9-13-17-21-25-29-33-37-41-49-59(50-42-38-34-30-26-22-18-14-10-6-2)53-54-62-58(63-57-47-45-56(61)46-48-57)55-60(51-43-39-35-31-27-23-19-15-11-7-3)52-44-40-36-32-28-24-20-16-12-8-4/h45-48,58,61H,5-44,49-55H2,1-4H3.
What are the key properties of 4-[2-(didodecylamino)-1-[2-(didodecylamino)ethoxy]ethoxy]phenol?
4-[2-(didodecylamino)-1-[2-(didodecylamino)ethoxy]ethoxy]phenol has a molecular weight of 885.54 g/mol, XLogP of 18.40, 52 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(didodecylamino)-1-[2-(didodecylamino)ethoxy]ethoxy]phenol is sourced from PubChem (CID 139956480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).