tris(dodecylamino)methyl 4-methylbenzenesulfonate

C44H85N3O3S — CID 88815210

IUPACtris(dodecylamino)methyl 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCNC(NCCCCCCCCCCCC)(NCCCCCCCCCCCC)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C44H85N3O3S/c1-5-8-11-14-17-20-23-26-29-32-39-45-44(50-51(48,49)43-37-35-42(4)36-38-43,46-40-33-30-27-24-21-18-15-12-9-6-2)47-41-34-31-28-25-22-19-16-13-10-7-3/h35-38,45-47H,5-34,39-41H2,1-4H3
InChIKeyWGEFGIWWOHKASQ-UHFFFAOYSA-N
MW736.25 g/mol
LogP12.84
Rot. Bonds39

About tris(dodecylamino)methyl 4-methylbenzenesulfonate

tris(dodecylamino)methyl 4-methylbenzenesulfonate (PubChem CID 88815210) has the molecular formula C44H85N3O3S and a molecular weight of 736.25 g/mol. Its IUPAC name is tris(dodecylamino)methyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Nametris(dodecylamino)methyl 4-methylbenzenesulfonate
PubChem CID88815210
Molecular FormulaC44H85N3O3S
Molecular Weight736.25 g/mol
Exact Mass735.63
IUPAC Nametris(dodecylamino)methyl 4-methylbenzenesulfonate
SMILESCCCCCCCCCCCCNC(NCCCCCCCCCCCC)(NCCCCCCCCCCCC)OS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C44H85N3O3S/c1-5-8-11-14-17-20-23-26-29-32-39-45-44(50-51(48,49)43-37-35-42(4)36-38-43,46-40-33-30-27-24-21-18-15-12-9-6-2)47-41-34-31-28-25-22-19-16-13-10-7-3/h35-38,45-47H,5-34,39-41H2,1-4H3
InChIKeyWGEFGIWWOHKASQ-UHFFFAOYSA-N
XLogP12.84
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds39
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.25
LogP ≤ 512.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

14-(butylamino)tetradecyl 4-methylbenzenesulfonate
CID 171058864
N,N-dimethylmethanamine;hexadecyl 4-methylbenzenesulfonate
CID 87071404
14-(4-methylphenyl)sulfonyloxytetracosan-11-yl 4-methylbenzenesulfonate
CID 169082831
(4-methylphenyl)sulfonyl 2-(decanoylamino)acetate
CID 175020107
[1-hydroxy-3-methylsulfonyl-2-(propylamino)propan-2-yl] 4-methylbenzenesulfonate
CID 88766916
6-(tritylamino)hexyl 4-methylbenzenesulfonate
CID 11562580
1-hydroxydecyl 4-methylbenzenesulfonate
CID 22601185
undecan-1-ol;undecyl 4-methylbenzenesulfonate
CID 161348484
decan-4-yl 4-methylbenzenesulfonate
CID 73009260
1-heptylsulfanylsulfonyl-4-methylbenzene
CID 11335169
4-methylbenzenesulfonic acid;undecan-1-ol
CID 71361989
N-benzylundecan-1-amine;phenylmethanamine;undecyl 4-methylbenzenesulfonate
CID 159627288

Frequently Asked Questions

What is the IUPAC name of tris(dodecylamino)methyl 4-methylbenzenesulfonate?
The IUPAC name of tris(dodecylamino)methyl 4-methylbenzenesulfonate (CID 88815210) is tris(dodecylamino)methyl 4-methylbenzenesulfonate.
What is the SMILES notation for tris(dodecylamino)methyl 4-methylbenzenesulfonate?
The canonical SMILES for tris(dodecylamino)methyl 4-methylbenzenesulfonate is CCCCCCCCCCCCNC(NCCCCCCCCCCCC)(NCCCCCCCCCCCC)OS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of tris(dodecylamino)methyl 4-methylbenzenesulfonate?
The InChIKey is WGEFGIWWOHKASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H85N3O3S/c1-5-8-11-14-17-20-23-26-29-32-39-45-44(50-51(48,49)43-37-35-42(4)36-38-43,46-40-33-30-27-24-21-18-15-12-9-6-2)47-41-34-31-28-25-22-19-16-13-10-7-3/h35-38,45-47H,5-34,39-41H2,1-4H3.
What are the key properties of tris(dodecylamino)methyl 4-methylbenzenesulfonate?
tris(dodecylamino)methyl 4-methylbenzenesulfonate has a molecular weight of 736.25 g/mol, XLogP of 12.84, 39 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(dodecylamino)methyl 4-methylbenzenesulfonate is sourced from PubChem (CID 88815210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).