CID 131883295

C58H38Cl2N14Na8O26S8 — CID 131883295

About CID 131883295

CID 131883295 (PubChem CID 131883295) has the molecular formula C58H38Cl2N14Na8O26S8 and a molecular weight of 1858.38 g/mol.

Molecular Properties

• Compound Name: CID 131883295
• PubChem CID: 131883295
• Molecular Formula: C58H38Cl2N14Na8O26S8
• Molecular Weight: 1858.38 g/mol
• Exact Mass: 1855.84
• IUPAC Name: —
• SMILES: O=S(=O)(O)c1cc(Nc2nc(Cl)nc(Nc3ccc4c(O)c(/N=N/c5ccc6c(S(=O)(=O)O)cccc6c5S(=O)(=O)O)c(S(=O)(=O)O)cc4c3)n2)ccc1-c1ccc(Nc2nc(Cl)nc(Nc3ccc4c(O)c(/N=N/c5ccc6c(S(=O)(=O)O)cccc6c5S(=O)(=O)O)c(S(=O)(=O)O)cc4c3)n2)cc1S(=O)(=O)O.[Na].[Na].[Na].[Na].[Na].[Na].[Na].[Na]
• InChI: InChI=1S/C58H38Cl2N14O26S8.8Na/c59-53-65-55(61-27-7-11-31-25(19-27)21-45(105(89,90)91)47(49(31)75)73-71-39-17-15-35-37(51(39)107(95,96)97)3-1-5-41(35)101(77,78)79)69-57(67-53)63-29-9-13-33(43(23-29)103(83,84)85)34-14-10-30(24-44(34)104(86,87)88)64-58-68-54(60)66-56(70-58)62-28-8-12-32-26(20-28)22-46(106(92,93)94)48(50(32)76)74-72-40-18-16-36-38(52(40)108(98,99)100)4-2-6-42(36)102(80,81)82;;;;;;;;/h1-24,75-76H,(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)(H2,61,63,65,67,69)(H2,62,64,66,68,70);;;;;;;;/b73-71+,74-72+
• InChIKey: ZZOVKHWWYSRYHQ-UREGLJQUSA-N
• XLogP: 7.79
• TPSA: 650.32 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 32
• Rotatable Bonds: 21
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1858.38
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 131883295?

The IUPAC name of CID 131883295 (CID 131883295) is not available.

What is the SMILES notation for CID 131883295?

The canonical SMILES for CID 131883295 is O=S(=O)(O)c1cc(Nc2nc(Cl)nc(Nc3ccc4c(O)c(/N=N/c5ccc6c(S(=O)(=O)O)cccc6c5S(=O)(=O)O)c(S(=O)(=O)O)cc4c3)n2)ccc1-c1ccc(Nc2nc(Cl)nc(Nc3ccc4c(O)c(/N=N/c5ccc6c(S(=O)(=O)O)cccc6c5S(=O)(=O)O)c(S(=O)(=O)O)cc4c3)n2)cc1S(=O)(=O)O.[Na].[Na].[Na].[Na].[Na].[Na].[Na].[Na].

What is the InChIKey of CID 131883295?

The InChIKey is ZZOVKHWWYSRYHQ-UREGLJQUSA-N. The full InChI is InChI=1S/C58H38Cl2N14O26S8.8Na/c59-53-65-55(61-27-7-11-31-25(19-27)21-45(105(89,90)91)47(49(31)75)73-71-39-17-15-35-37(51(39)107(95,96)97)3-1-5-41(35)101(77,78)79)69-57(67-53)63-29-9-13-33(43(23-29)103(83,84)85)34-14-10-30(24-44(34)104(86,87)88)64-58-68-54(60)66-56(70-58)62-28-8-12-32-26(20-28)22-46(106(92,93)94)48(50(32)76)74-72-40-18-16-36-38(52(40)108(98,99)100)4-2-6-42(36)102(80,81)82;;;;;;;;/h1-24,75-76H,(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)(H,89,90,91)(H,92,93,94)(H,95,96,97)(H,98,99,100)(H2,61,63,65,67,69)(H2,62,64,66,68,70);;;;;;;;/b73-71+,74-72+;;;;;;;;.

What are the key properties of CID 131883295?

CID 131883295 has a molecular weight of 1858.38 g/mol, XLogP of 7.79, 21 rotatable bonds, 14 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for CID 131883295 is sourced from PubChem (CID 131883295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).