2,4,6-tris[10-(dimethylamino)decyl]phenol

C42H81N3O — CID 150884790

IUPAC2,4,6-tris[10-(dimethylamino)decyl]phenol
SMILESCN(C)CCCCCCCCCCc1cc(CCCCCCCCCCN(C)C)c(O)c(CCCCCCCCCCN(C)C)c1
InChIInChI=1S/C42H81N3O/c1-43(2)34-28-22-16-10-7-13-19-25-31-39-37-40(32-26-20-14-8-11-17-23-29-35-44(3)4)42(46)41(38-39)33-27-21-15-9-12-18-24-30-36-45(5)6/h37-38,46H,7-36H2,1-6H3
InChIKeyKWTRKFGENNUJCB-UHFFFAOYSA-N
MW644.13 g/mol
LogP11.07
Rot. Bonds33

About 2,4,6-tris[10-(dimethylamino)decyl]phenol

2,4,6-tris[10-(dimethylamino)decyl]phenol (PubChem CID 150884790) has the molecular formula C42H81N3O and a molecular weight of 644.13 g/mol. Its IUPAC name is 2,4,6-tris[10-(dimethylamino)decyl]phenol.

Molecular Properties

Compound Name2,4,6-tris[10-(dimethylamino)decyl]phenol
PubChem CID150884790
Molecular FormulaC42H81N3O
Molecular Weight644.13 g/mol
Exact Mass643.64
IUPAC Name2,4,6-tris[10-(dimethylamino)decyl]phenol
SMILESCN(C)CCCCCCCCCCc1cc(CCCCCCCCCCN(C)C)c(O)c(CCCCCCCCCCN(C)C)c1
InChIInChI=1S/C42H81N3O/c1-43(2)34-28-22-16-10-7-13-19-25-31-39-37-40(32-26-20-14-8-11-17-23-29-35-44(3)4)42(46)41(38-39)33-27-21-15-9-12-18-24-30-36-45(5)6/h37-38,46H,7-36H2,1-6H3
InChIKeyKWTRKFGENNUJCB-UHFFFAOYSA-N
XLogP11.07
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.13
LogP ≤ 511.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4,6-tris[10-(didecylamino)decyl]phenol
CID 150630687
2,4,6-triheptylphenol
CID 139692303
4-butyl-2,6-didodecylphenol
CID 66619638
5-[3-(dimethylamino)propyl]benzene-1,2,3-triol
CID 170865399
2-ethyl-4-heptyl-6-pentylphenol
CID 66879967
2-butyl-4-pentyl-6-propylphenol
CID 66878895
2,4,6-tributylphenol;zirconium(2+);dichloride
CID 174692892
4-(3,5-difluorophenyl)-N,N-dimethylbutan-1-amine
CID 141112133
2-[[bis(2-methylpropyl)amino]methyl]-4,6-di(nonyl)phenol
CID 23346787
2-butyl-6-ethyl-4-pentylphenol
CID 66879170
2-(methylaminomethyl)-4,6-di(nonyl)phenol
CID 23346792
2-[3-(dimethylamino)propyl]-4,6-difluorophenol
CID 170865567

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris[10-(dimethylamino)decyl]phenol?
The IUPAC name of 2,4,6-tris[10-(dimethylamino)decyl]phenol (CID 150884790) is 2,4,6-tris[10-(dimethylamino)decyl]phenol.
What is the SMILES notation for 2,4,6-tris[10-(dimethylamino)decyl]phenol?
The canonical SMILES for 2,4,6-tris[10-(dimethylamino)decyl]phenol is CN(C)CCCCCCCCCCc1cc(CCCCCCCCCCN(C)C)c(O)c(CCCCCCCCCCN(C)C)c1.
What is the InChIKey of 2,4,6-tris[10-(dimethylamino)decyl]phenol?
The InChIKey is KWTRKFGENNUJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H81N3O/c1-43(2)34-28-22-16-10-7-13-19-25-31-39-37-40(32-26-20-14-8-11-17-23-29-35-44(3)4)42(46)41(38-39)33-27-21-15-9-12-18-24-30-36-45(5)6/h37-38,46H,7-36H2,1-6H3.
What are the key properties of 2,4,6-tris[10-(dimethylamino)decyl]phenol?
2,4,6-tris[10-(dimethylamino)decyl]phenol has a molecular weight of 644.13 g/mol, XLogP of 11.07, 33 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris[10-(dimethylamino)decyl]phenol is sourced from PubChem (CID 150884790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).