iron;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]tetracontane-5,6-disulfonic acid

C32H56FeN8O6S2 — CID 173181037

IUPACiron;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]tetracontane-5,6-disulfonic acid
SMILESO=S(=O)(O)C1CCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C1S(=O)(=O)O)C1CCCCC61)C1CCCCC51)C1CCCCC41.[Fe]
InChIInChI=1S/C32H56N8O6S2.Fe/c41-47(42,43)22-14-13-21-23(24(22)48(44,45)46)32-39-30-20-12-6-5-11-19(20)28(37-30)35-26-16-8-2-1-7-15(16)25(33-26)34-27-17-9-3-4-10-18(17)29(36-27)38-31(21)40-32;/h15-40H,1-14H2,(H,41,42,43)(H,44,45,46);
InChIKeyLBCKZQNAVVZYOS-UHFFFAOYSA-N
MW768.83 g/mol
LogP0.34
Rot. Bonds2

About iron;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]tetracontane-5,6-disulfonic acid

iron;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]tetracontane-5,6-disulfonic acid (PubChem CID 173181037) has the molecular formula C32H56FeN8O6S2 and a molecular weight of 768.83 g/mol. Its IUPAC name is iron;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]tetracontane-5,6-disulfonic acid.

Molecular Properties

Compound Nameiron;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]tetracontane-5,6-disulfonic acid
PubChem CID173181037
Molecular FormulaC32H56FeN8O6S2
Molecular Weight768.83 g/mol
Exact Mass768.31
IUPAC Nameiron;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]tetracontane-5,6-disulfonic acid
SMILESO=S(=O)(O)C1CCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C1S(=O)(=O)O)C1CCCCC61)C1CCCCC51)C1CCCCC41.[Fe]
InChIInChI=1S/C32H56N8O6S2.Fe/c41-47(42,43)22-14-13-21-23(24(22)48(44,45)46)32-39-30-20-12-6-5-11-19(20)28(37-30)35-26-16-8-2-1-7-15(16)25(33-26)34-27-17-9-3-4-10-18(17)29(36-27)38-31(21)40-32;/h15-40H,1-14H2,(H,41,42,43)(H,44,45,46);
InChIKeyLBCKZQNAVVZYOS-UHFFFAOYSA-N
XLogP0.34
TPSA204.98 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.83
LogP ≤ 50.34
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze iron;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]tetracontane-5,6-disulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of iron;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]tetracontane-5,6-disulfonic acid?
The IUPAC name of iron;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]tetracontane-5,6-disulfonic acid (CID 173181037) is iron;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]tetracontane-5,6-disulfonic acid.
What is the SMILES notation for iron;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]tetracontane-5,6-disulfonic acid?
The canonical SMILES for iron;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]tetracontane-5,6-disulfonic acid is O=S(=O)(O)C1CCC2C3NC4NC(NC5NC(NC6NC(NC(N3)C2C1S(=O)(=O)O)C1CCCCC61)C1CCCCC51)C1CCCCC41.[Fe].
What is the InChIKey of iron;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]tetracontane-5,6-disulfonic acid?
The InChIKey is LBCKZQNAVVZYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N8O6S2.Fe/c41-47(42,43)22-14-13-21-23(24(22)48(44,45)46)32-39-30-20-12-6-5-11-19(20)28(37-30)35-26-16-8-2-1-7-15(16)25(33-26)34-27-17-9-3-4-10-18(17)29(36-27)38-31(21)40-32;/h15-40H,1-14H2,(H,41,42,43)(H,44,45,46);.
What are the key properties of iron;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]tetracontane-5,6-disulfonic acid?
iron;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]tetracontane-5,6-disulfonic acid has a molecular weight of 768.83 g/mol, XLogP of 0.34, 2 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for iron;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]tetracontane-5,6-disulfonic acid is sourced from PubChem (CID 173181037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).