4-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-6-yloxy)benzoic acid;zinc

C39H60N8O3Zn — CID 175182498

IUPAC4-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-6-yloxy)benzoic acid;zinc
SMILESO=C(O)c1ccc(OC2CCC3C4NC5NC(NC6NC(NC7NC(NC(N4)C3C2)C2CCCCC72)C2CCCCC62)C2CCCCC52)cc1.[Zn]
InChIInChI=1S/C39H60N8O3.Zn/c48-39(49)20-13-15-21(16-14-20)50-22-17-18-29-30(19-22)38-46-36-28-12-6-5-11-27(28)34(44-36)42-32-24-8-2-1-7-23(24)31(40-32)41-33-25-9-3-4-10-26(25)35(43-33)45-37(29)47-38;/h13-16,22-38,40-47H,1-12,17-19H2,(H,48,49);
InChIKeyNUULUKYXCLSQTL-UHFFFAOYSA-N
MW754.35 g/mol
LogP3.36
Rot. Bonds3

About 4-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-6-yloxy)benzoic acid;zinc

4-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-6-yloxy)benzoic acid;zinc (PubChem CID 175182498) has the molecular formula C39H60N8O3Zn and a molecular weight of 754.35 g/mol. Its IUPAC name is 4-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-6-yloxy)benzoic acid;zinc.

Molecular Properties

Compound Name4-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-6-yloxy)benzoic acid;zinc
PubChem CID175182498
Molecular FormulaC39H60N8O3Zn
Molecular Weight754.35 g/mol
Exact Mass752.41
IUPAC Name4-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-6-yloxy)benzoic acid;zinc
SMILESO=C(O)c1ccc(OC2CCC3C4NC5NC(NC6NC(NC7NC(NC(N4)C3C2)C2CCCCC72)C2CCCCC62)C2CCCCC52)cc1.[Zn]
InChIInChI=1S/C39H60N8O3.Zn/c48-39(49)20-13-15-21(16-14-20)50-22-17-18-29-30(19-22)38-46-36-28-12-6-5-11-27(28)34(44-36)42-32-24-8-2-1-7-23(24)31(40-32)41-33-25-9-3-4-10-26(25)35(43-33)45-37(29)47-38;/h13-16,22-38,40-47H,1-12,17-19H2,(H,48,49);
InChIKeyNUULUKYXCLSQTL-UHFFFAOYSA-N
XLogP3.36
TPSA142.77 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.35
LogP ≤ 53.36
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-6-yloxy)benzoic acid;zinc with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-6-yloxy)benzoic acid;zinc?
The IUPAC name of 4-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-6-yloxy)benzoic acid;zinc (CID 175182498) is 4-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-6-yloxy)benzoic acid;zinc.
What is the SMILES notation for 4-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-6-yloxy)benzoic acid;zinc?
The canonical SMILES for 4-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-6-yloxy)benzoic acid;zinc is O=C(O)c1ccc(OC2CCC3C4NC5NC(NC6NC(NC7NC(NC(N4)C3C2)C2CCCCC72)C2CCCCC62)C2CCCCC52)cc1.[Zn].
What is the InChIKey of 4-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-6-yloxy)benzoic acid;zinc?
The InChIKey is NUULUKYXCLSQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60N8O3.Zn/c48-39(49)20-13-15-21(16-14-20)50-22-17-18-29-30(19-22)38-46-36-28-12-6-5-11-27(28)34(44-36)42-32-24-8-2-1-7-23(24)31(40-32)41-33-25-9-3-4-10-26(25)35(43-33)45-37(29)47-38;/h13-16,22-38,40-47H,1-12,17-19H2,(H,48,49);.
What are the key properties of 4-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-6-yloxy)benzoic acid;zinc?
4-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-6-yloxy)benzoic acid;zinc has a molecular weight of 754.35 g/mol, XLogP of 3.36, 3 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-6-yloxy)benzoic acid;zinc is sourced from PubChem (CID 175182498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).