tris[2-(dibutylamino)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C44H87N3O6 — CID 134463645

IUPACtris[2-(dibutylamino)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCCCN(CCCC)CCOC(=O)C(C)(C)CC(C)(CC(C)(CC)C(=O)OCCN(CCCC)CCCC)C(=O)OCCN(CCCC)CCCC
InChIInChI=1S/C44H87N3O6/c1-12-19-25-45(26-20-13-2)31-34-51-39(48)42(8,9)37-44(11,41(50)53-36-33-47(29-23-16-5)30-24-17-6)38-43(10,18-7)40(49)52-35-32-46(27-21-14-3)28-22-15-4/h12-38H2,1-11H3
InChIKeyZQPRSQNZEDJUNC-UHFFFAOYSA-N
MW754.19 g/mol
LogP9.55
Rot. Bonds35

About tris[2-(dibutylamino)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

tris[2-(dibutylamino)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 134463645) has the molecular formula C44H87N3O6 and a molecular weight of 754.19 g/mol. Its IUPAC name is tris[2-(dibutylamino)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametris[2-(dibutylamino)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
PubChem CID134463645
Molecular FormulaC44H87N3O6
Molecular Weight754.19 g/mol
Exact Mass753.66
IUPAC Nametris[2-(dibutylamino)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCCCN(CCCC)CCOC(=O)C(C)(C)CC(C)(CC(C)(CC)C(=O)OCCN(CCCC)CCCC)C(=O)OCCN(CCCC)CCCC
InChIInChI=1S/C44H87N3O6/c1-12-19-25-45(26-20-13-2)31-34-51-39(48)42(8,9)37-44(11,41(50)53-36-33-47(29-23-16-5)30-24-17-6)38-43(10,18-7)40(49)52-35-32-46(27-21-14-3)28-22-15-4/h12-38H2,1-11H3
InChIKeyZQPRSQNZEDJUNC-UHFFFAOYSA-N
XLogP9.55
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds35
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.19
LogP ≤ 59.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

triacontabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate
CID 58163422
pentadecabutyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 176637682
5-O-[6-[4,6-bis(decoxycarbonyl)-2-(5-decoxy-2-decoxycarbonyl-2,4,4-trimethyl-5-oxopentyl)-2,4,6-trimethyloctanoyl]oxyhexyl] 1-O,3-O,7-O-tris-decyl 9-O-nonyl 1,1,3,5,7,9-hexamethylundecane-1,3,5,7,9-pentacarboxylate
CID 155784375
tridodecyl 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 140793344
1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 157284410
3-O-hexyl 1-O,5-O-bis(2-hydroxyethyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
CID 59861880
2-(dibutylamino)ethyl 2-ethyl-2,3-dimethylbutanoate
CID 144974044
2-[5-[2-(dimethylamino)ethoxy]-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl]oxyethyl-trimethylazanium
CID 158569103
1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 174345875
butyl 4-(tert-butylcarbamoyl)-2,2,4-trimethylhexanoate
CID 23528133
butyl 2-(2-ethyl-5-hydroxy-2-methyl-3-oxopentyl)-7-hydroxy-2,4,4-trimethyl-5-oxoheptanoate
CID 58133001
7-[2-(diethylamino)ethoxycarbonyl]-1,1,3,5,7,9,11,13,15,17,19,21-dodecamethyl-9,11,13,15,17,19,21-heptakis(phenoxycarbonyl)tricosane-1,3,5-tricarboxylic acid
CID 58224480

Frequently Asked Questions

What is the IUPAC name of tris[2-(dibutylamino)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The IUPAC name of tris[2-(dibutylamino)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 134463645) is tris[2-(dibutylamino)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for tris[2-(dibutylamino)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for tris[2-(dibutylamino)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CCCCN(CCCC)CCOC(=O)C(C)(C)CC(C)(CC(C)(CC)C(=O)OCCN(CCCC)CCCC)C(=O)OCCN(CCCC)CCCC.
What is the InChIKey of tris[2-(dibutylamino)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The InChIKey is ZQPRSQNZEDJUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H87N3O6/c1-12-19-25-45(26-20-13-2)31-34-51-39(48)42(8,9)37-44(11,41(50)53-36-33-47(29-23-16-5)30-24-17-6)38-43(10,18-7)40(49)52-35-32-46(27-21-14-3)28-22-15-4/h12-38H2,1-11H3.
What are the key properties of tris[2-(dibutylamino)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
tris[2-(dibutylamino)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 754.19 g/mol, XLogP of 9.55, 35 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris[2-(dibutylamino)ethyl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 134463645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).