CID 171666230

C32H14CuN8Na2O6S2-2 — CID 171666230

IUPAC—
SMILESO=S(=O)([O-])c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccc(S(=O)(=O)[O-])cc1-3)c1ccccc21.[Cu].[Na+].[Na+]
InChIInChI=1S/C32H16N8O6S2.Cu.2Na/c41-47(42,43)15-9-11-21-23(13-15)32-38-28-20-8-4-2-6-18(20)26(34-28)36-30-22-12-10-16(48(44,45)46)14-24(22)31(40-30)37-27-19-7-3-1-5-17(19)25(33-27)35-29(21)39-32;;;/h1-14H,(H2-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46);;;/q-2;;2*+1/p-2
InChIKeyZZKQZJSJLZPQEG-UHFFFAOYSA-L
MW780.17 g/mol
LogP-2.06
Rot. Bonds2

About CID 171666230

CID 171666230 (PubChem CID 171666230) has the molecular formula C32H14CuN8Na2O6S2-2 and a molecular weight of 780.17 g/mol.

Molecular Properties

Compound NameCID 171666230
PubChem CID171666230
Molecular FormulaC32H14CuN8Na2O6S2-2
Molecular Weight780.17 g/mol
Exact Mass778.96
IUPAC Name—
SMILESO=S(=O)([O-])c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccc(S(=O)(=O)[O-])cc1-3)c1ccccc21.[Cu].[Na+].[Na+]
InChIInChI=1S/C32H16N8O6S2.Cu.2Na/c41-47(42,43)15-9-11-21-23(13-15)32-38-28-20-8-4-2-6-18(20)26(34-28)36-30-22-12-10-16(48(44,45)46)14-24(22)31(40-30)37-27-19-7-3-1-5-17(19)25(33-27)35-29(21)39-32;;;/h1-14H,(H2-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46);;;/q-2;;2*+1/p-2
InChIKeyZZKQZJSJLZPQEG-UHFFFAOYSA-L
XLogP-2.06
TPSA219.94 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.17
LogP ≤ 5-2.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 171666230?
The IUPAC name of CID 171666230 (CID 171666230) is not available.
What is the SMILES notation for CID 171666230?
The canonical SMILES for CID 171666230 is O=S(=O)([O-])c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccc(S(=O)(=O)[O-])cc1-3)c1ccccc21.[Cu].[Na+].[Na+].
What is the InChIKey of CID 171666230?
The InChIKey is ZZKQZJSJLZPQEG-UHFFFAOYSA-L. The full InChI is InChI=1S/C32H16N8O6S2.Cu.2Na/c41-47(42,43)15-9-11-21-23(13-15)32-38-28-20-8-4-2-6-18(20)26(34-28)36-30-22-12-10-16(48(44,45)46)14-24(22)31(40-30)37-27-19-7-3-1-5-17(19)25(33-27)35-29(21)39-32;;;/h1-14H,(H2-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46);;;/q-2;;2*+1/p-2.
What are the key properties of CID 171666230?
CID 171666230 has a molecular weight of 780.17 g/mol, XLogP of -2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171666230 is sourced from PubChem (CID 171666230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).