CID 170847004

C29H23ClN4Na4O16S5 — CID 170847004

About CID 170847004

CID 170847004 (PubChem CID 170847004) has the molecular formula C29H23ClN4Na4O16S5 and a molecular weight of 971.26 g/mol.

Molecular Properties

• Compound Name: CID 170847004
• PubChem CID: 170847004
• Molecular Formula: C29H23ClN4Na4O16S5
• Molecular Weight: 971.26 g/mol
• Exact Mass: 969.90
• IUPAC Name: —
• SMILES: O=C(Nc1cccc(S(=O)(=O)CCCl)c1)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc4c(S(=O)(=O)O)cccc4c3S(=O)(=O)O)c(O)c12.[Na].[Na].[Na].[Na]
• InChI: InChI=1S/C29H23ClN4O16S5.4Na/c30-9-10-51(37,38)17-4-1-3-16(13-17)31-29(36)32-22-14-18(52(39,40)41)11-15-12-24(54(45,46)47)26(27(35)25(15)22)34-33-21-8-7-19-20(28(21)55(48,49)50)5-2-6-23(19)53(42,43)44;;;;/h1-8,11-14,35H,9-10H2,(H2,31,32,36)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50);;;;/b34-33+
• InChIKey: YZQPCUJWXUMNAL-YDXWOSJPSA-N
• XLogP: 3.23
• TPSA: 337.70 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.26
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 170847004?

The IUPAC name of CID 170847004 (CID 170847004) is not available.

What is the SMILES notation for CID 170847004?

The canonical SMILES for CID 170847004 is O=C(Nc1cccc(S(=O)(=O)CCCl)c1)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3ccc4c(S(=O)(=O)O)cccc4c3S(=O)(=O)O)c(O)c12.[Na].[Na].[Na].[Na].

What is the InChIKey of CID 170847004?

The InChIKey is YZQPCUJWXUMNAL-YDXWOSJPSA-N. The full InChI is InChI=1S/C29H23ClN4O16S5.4Na/c30-9-10-51(37,38)17-4-1-3-16(13-17)31-29(36)32-22-14-18(52(39,40)41)11-15-12-24(54(45,46)47)26(27(35)25(15)22)34-33-21-8-7-19-20(28(21)55(48,49)50)5-2-6-23(19)53(42,43)44;;;;/h1-8,11-14,35H,9-10H2,(H2,31,32,36)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50);;;;/b34-33+;;;;.

What are the key properties of CID 170847004?

CID 170847004 has a molecular weight of 971.26 g/mol, XLogP of 3.23, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for CID 170847004 is sourced from PubChem (CID 170847004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).