tris(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) benzene-1,3,5-tricarboxylate

C42H69N3O9 — CID 129212639

IUPACtris(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) benzene-1,3,5-tricarboxylate
SMILESCON1C(C)(C)CCC(OC(=O)c2cc(C(=O)OC3CCC(C)(C)N(OC)C(C)(C)C3)cc(C(=O)OC3CCC(C)(C)N(OC)C(C)(C)C3)c2)CC1(C)C
InChIInChI=1S/C42H69N3O9/c1-37(2)19-16-31(25-40(7,8)43(37)49-13)52-34(46)28-22-29(35(47)53-32-17-20-38(3,4)44(50-14)41(9,10)26-32)24-30(23-28)36(48)54-33-18-21-39(5,6)45(51-15)42(11,12)27-33/h22-24,31-33H,16-21,25-27H2,1-15H3
InChIKeyFLFIPMJEKOVSJH-UHFFFAOYSA-N
MW760.03 g/mol
LogP8.08
Rot. Bonds9

About tris(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) benzene-1,3,5-tricarboxylate

tris(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) benzene-1,3,5-tricarboxylate (PubChem CID 129212639) has the molecular formula C42H69N3O9 and a molecular weight of 760.03 g/mol. Its IUPAC name is tris(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) benzene-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametris(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) benzene-1,3,5-tricarboxylate
PubChem CID129212639
Molecular FormulaC42H69N3O9
Molecular Weight760.03 g/mol
Exact Mass759.50
IUPAC Nametris(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) benzene-1,3,5-tricarboxylate
SMILESCON1C(C)(C)CCC(OC(=O)c2cc(C(=O)OC3CCC(C)(C)N(OC)C(C)(C)C3)cc(C(=O)OC3CCC(C)(C)N(OC)C(C)(C)C3)c2)CC1(C)C
InChIInChI=1S/C42H69N3O9/c1-37(2)19-16-31(25-40(7,8)43(37)49-13)52-34(46)28-22-29(35(47)53-32-17-20-38(3,4)44(50-14)41(9,10)26-32)24-30(23-28)36(48)54-33-18-21-39(5,6)45(51-15)42(11,12)27-33/h22-24,31-33H,16-21,25-27H2,1-15H3
InChIKeyFLFIPMJEKOVSJH-UHFFFAOYSA-N
XLogP8.08
TPSA116.31 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.03
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tris(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) benzene-1,3,5-tricarboxylate?
The IUPAC name of tris(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) benzene-1,3,5-tricarboxylate (CID 129212639) is tris(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) benzene-1,3,5-tricarboxylate.
What is the SMILES notation for tris(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) benzene-1,3,5-tricarboxylate?
The canonical SMILES for tris(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) benzene-1,3,5-tricarboxylate is CON1C(C)(C)CCC(OC(=O)c2cc(C(=O)OC3CCC(C)(C)N(OC)C(C)(C)C3)cc(C(=O)OC3CCC(C)(C)N(OC)C(C)(C)C3)c2)CC1(C)C.
What is the InChIKey of tris(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) benzene-1,3,5-tricarboxylate?
The InChIKey is FLFIPMJEKOVSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H69N3O9/c1-37(2)19-16-31(25-40(7,8)43(37)49-13)52-34(46)28-22-29(35(47)53-32-17-20-38(3,4)44(50-14)41(9,10)26-32)24-30(23-28)36(48)54-33-18-21-39(5,6)45(51-15)42(11,12)27-33/h22-24,31-33H,16-21,25-27H2,1-15H3.
What are the key properties of tris(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) benzene-1,3,5-tricarboxylate?
tris(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) benzene-1,3,5-tricarboxylate has a molecular weight of 760.03 g/mol, XLogP of 8.08, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1-methoxy-2,2,7,7-tetramethylazepan-4-yl) benzene-1,3,5-tricarboxylate is sourced from PubChem (CID 129212639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).