CID 170845283

C34H24Cl2N12Na5O16S5 — CID 170845283

About CID 170845283

CID 170845283 (PubChem CID 170845283) has the molecular formula C34H24Cl2N12Na5O16S5 and a molecular weight of 1202.82 g/mol.

Molecular Properties

• Compound Name: CID 170845283
• PubChem CID: 170845283
• Molecular Formula: C34H24Cl2N12Na5O16S5
• Molecular Weight: 1202.82 g/mol
• Exact Mass: 1200.89
• IUPAC Name: —
• SMILES: O=S(=O)(O)c1cccc(/N=c2\nc(Cl)[nH]/c(=N/c3ccc(/N=c4\nc(Cl)[nH]/c(=N/c5cc(S(=O)(=O)O)cc6cc(S(=O)(=O)O)c(/N=N/c7ccccc7S(=O)(=O)O)c(O)c56)[nH]4)c(S(=O)(=O)O)c3)[nH]2)c1.[Na].[Na].[Na].[Na].[Na]
• InChI: InChI=1S/C34H24Cl2N12O16S5.5Na/c35-29-41-31(37-16-4-3-5-18(12-16)65(50,51)52)45-32(42-29)38-17-8-9-20(24(13-17)68(59,60)61)39-33-43-30(36)44-34(46-33)40-22-14-19(66(53,54)55)10-15-11-25(69(62,63)64)27(28(49)26(15)22)48-47-21-6-1-2-7-23(21)67(56,57)58;;;;;/h1-14,49H,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H2,37,38,41,42,45)(H2,39,40,43,44,46);;;;;/b48-47+
• InChIKey: HXQNXTISGLSMKM-PYMJNURDSA-N
• XLogP: 1.63
• TPSA: 455.18 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 19
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1202.82
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	19

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 170845283?

The IUPAC name of CID 170845283 (CID 170845283) is not available.

What is the SMILES notation for CID 170845283?

The canonical SMILES for CID 170845283 is O=S(=O)(O)c1cccc(/N=c2\nc(Cl)[nH]/c(=N/c3ccc(/N=c4\nc(Cl)[nH]/c(=N/c5cc(S(=O)(=O)O)cc6cc(S(=O)(=O)O)c(/N=N/c7ccccc7S(=O)(=O)O)c(O)c56)[nH]4)c(S(=O)(=O)O)c3)[nH]2)c1.[Na].[Na].[Na].[Na].[Na].

What is the InChIKey of CID 170845283?

The InChIKey is HXQNXTISGLSMKM-PYMJNURDSA-N. The full InChI is InChI=1S/C34H24Cl2N12O16S5.5Na/c35-29-41-31(37-16-4-3-5-18(12-16)65(50,51)52)45-32(42-29)38-17-8-9-20(24(13-17)68(59,60)61)39-33-43-30(36)44-34(46-33)40-22-14-19(66(53,54)55)10-15-11-25(69(62,63)64)27(28(49)26(15)22)48-47-21-6-1-2-7-23(21)67(56,57)58;;;;;/h1-14,49H,(H,50,51,52)(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H2,37,38,41,42,45)(H2,39,40,43,44,46);;;;;/b48-47+;;;;;.

What are the key properties of CID 170845283?

CID 170845283 has a molecular weight of 1202.82 g/mol, XLogP of 1.63, 11 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for CID 170845283 is sourced from PubChem (CID 170845283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).