5,18-dibutyl-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene;terephthalic acid

C36H48N2O8 — CID 139200649

IUPAC5,18-dibutyl-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene;terephthalic acid
SMILESCCCCN1CCOc2ccccc2OCCN(CCCC)CCOc2ccccc2OCC1.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H42N2O4.C8H6O4/c1-3-5-15-29-17-21-31-25-11-7-9-13-27(25)33-23-19-30(16-6-4-2)20-24-34-28-14-10-8-12-26(28)32-22-18-29;9-7(10)5-1-2-6(4-3-5)8(11)12/h7-14H,3-6,15-24H2,1-2H3;1-4H,(H,9,10)(H,11,12)
InChIKeyVDIUDIPYUHKJAR-UHFFFAOYSA-N
MW636.79 g/mol
LogP6.20
Rot. Bonds8

About 5,18-dibutyl-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene;terephthalic acid

5,18-dibutyl-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene;terephthalic acid (PubChem CID 139200649) has the molecular formula C36H48N2O8 and a molecular weight of 636.79 g/mol. Its IUPAC name is 5,18-dibutyl-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene;terephthalic acid.

Molecular Properties

Compound Name5,18-dibutyl-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene;terephthalic acid
PubChem CID139200649
Molecular FormulaC36H48N2O8
Molecular Weight636.79 g/mol
Exact Mass636.34
IUPAC Name5,18-dibutyl-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene;terephthalic acid
SMILESCCCCN1CCOc2ccccc2OCCN(CCCC)CCOc2ccccc2OCC1.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C28H42N2O4.C8H6O4/c1-3-5-15-29-17-21-31-25-11-7-9-13-27(25)33-23-19-30(16-6-4-2)20-24-34-28-14-10-8-12-26(28)32-22-18-29;9-7(10)5-1-2-6(4-3-5)8(11)12/h7-14H,3-6,15-24H2,1-2H3;1-4H,(H,9,10)(H,11,12)
InChIKeyVDIUDIPYUHKJAR-UHFFFAOYSA-N
XLogP6.20
TPSA118.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.79
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5,18-dibutyl-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene;terephthalic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,18-dibutyl-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene;terephthalic acid?
The IUPAC name of 5,18-dibutyl-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene;terephthalic acid (CID 139200649) is 5,18-dibutyl-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene;terephthalic acid.
What is the SMILES notation for 5,18-dibutyl-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene;terephthalic acid?
The canonical SMILES for 5,18-dibutyl-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene;terephthalic acid is CCCCN1CCOc2ccccc2OCCN(CCCC)CCOc2ccccc2OCC1.O=C(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 5,18-dibutyl-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene;terephthalic acid?
The InChIKey is VDIUDIPYUHKJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N2O4.C8H6O4/c1-3-5-15-29-17-21-31-25-11-7-9-13-27(25)33-23-19-30(16-6-4-2)20-24-34-28-14-10-8-12-26(28)32-22-18-29;9-7(10)5-1-2-6(4-3-5)8(11)12/h7-14H,3-6,15-24H2,1-2H3;1-4H,(H,9,10)(H,11,12).
What are the key properties of 5,18-dibutyl-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene;terephthalic acid?
5,18-dibutyl-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene;terephthalic acid has a molecular weight of 636.79 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,18-dibutyl-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaene;terephthalic acid is sourced from PubChem (CID 139200649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).