CID 170845383

C33H22ClN9Na4O12S4 — CID 170845383

About CID 170845383

CID 170845383 (PubChem CID 170845383) has the molecular formula C33H22ClN9Na4O12S4 and a molecular weight of 992.27 g/mol.

Molecular Properties

• Compound Name: CID 170845383
• PubChem CID: 170845383
• Molecular Formula: C33H22ClN9Na4O12S4
• Molecular Weight: 992.27 g/mol
• Exact Mass: 990.96
• IUPAC Name: —
• SMILES: [H]/N=c1\nc(Cl)[nH]/c(=N\c2ccc(/N=N/c3ccc(/N=N/c4cc(S(=O)(=O)O)c5cccc(S(=O)(=O)O)c5c4)c4ccc(S(=O)(=O)O)cc34)c3cccc(S(=O)(=O)O)c23)[nH]1.[Na].[Na].[Na].[Na]
• InChI: InChI=1S/C33H22ClN9O12S4.4Na/c34-31-37-32(35)39-33(38-31)36-26-12-11-24(20-4-2-6-28(30(20)26)58(50,51)52)42-43-25-10-9-23(18-8-7-17(15-21(18)25)56(44,45)46)41-40-16-13-22-19(29(14-16)59(53,54)55)3-1-5-27(22)57(47,48)49;;;;/h1-15H,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H3,35,36,37,38,39);;;;/b41-40+,43-42+
• InChIKey: GCEDSNSHUQDJSV-VXLRKHAOSA-N
• XLogP: 4.86
• TPSA: 347.60 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.27
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

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 170845383?

The IUPAC name of CID 170845383 (CID 170845383) is not available.

What is the SMILES notation for CID 170845383?

The canonical SMILES for CID 170845383 is [H]/N=c1\nc(Cl)[nH]/c(=N\c2ccc(/N=N/c3ccc(/N=N/c4cc(S(=O)(=O)O)c5cccc(S(=O)(=O)O)c5c4)c4ccc(S(=O)(=O)O)cc34)c3cccc(S(=O)(=O)O)c23)[nH]1.[Na].[Na].[Na].[Na].

What is the InChIKey of CID 170845383?

The InChIKey is GCEDSNSHUQDJSV-VXLRKHAOSA-N. The full InChI is InChI=1S/C33H22ClN9O12S4.4Na/c34-31-37-32(35)39-33(38-31)36-26-12-11-24(20-4-2-6-28(30(20)26)58(50,51)52)42-43-25-10-9-23(18-8-7-17(15-21(18)25)56(44,45)46)41-40-16-13-22-19(29(14-16)59(53,54)55)3-1-5-27(22)57(47,48)49;;;;/h1-15H,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H3,35,36,37,38,39);;;;/b41-40+,43-42+;;;;.

What are the key properties of CID 170845383?

CID 170845383 has a molecular weight of 992.27 g/mol, XLogP of 4.86, 9 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 170845383 is sourced from PubChem (CID 170845383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).