calcium;disodium;bis(4-carboxy-5-chloro-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate)

C34H18CaCl2N4Na2O12S2 — CID 135565416

About calcium;disodium;bis(4-carboxy-5-chloro-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate)

calcium;disodium;bis(4-carboxy-5-chloro-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate) (PubChem CID 135565416) has the molecular formula C34H18CaCl2N4Na2O12S2 and a molecular weight of 895.63 g/mol. Its IUPAC name is calcium;disodium;bis(4-carboxy-5-chloro-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate).

Molecular Properties

• Compound Name: calcium;disodium;bis(4-carboxy-5-chloro-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate)
• PubChem CID: 135565416
• Molecular Formula: C34H18CaCl2N4Na2O12S2
• Molecular Weight: 895.63 g/mol
• Exact Mass: 893.92
• IUPAC Name: calcium;disodium;bis(4-carboxy-5-chloro-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate)
• SMILES: O=C(O)c1cc(/N=N/c2c([O-])ccc3ccccc23)c(S(=O)(=O)[O-])cc1Cl.O=C(O)c1cc(/N=N/c2c([O-])ccc3ccccc23)c(S(=O)(=O)[O-])cc1Cl.[Ca+2].[Na+].[Na+]
• InChI: InChI=1S/2C17H11ClN2O6S.Ca.2Na/c2*18-12-8-15(27(24,25)26)13(7-11(12)17(22)23)19-20-16-10-4-2-1-3-9(10)5-6-14(16)21;;;/h2*1-8,21H,(H,22,23)(H,24,25,26);;;/q;;+2;2*+1/p-4/b2*20-19+
• InChIKey: QDORUQCHIMQWMJ-ZELMBCLWSA-J
• XLogP: 0.80
• TPSA: 284.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.63
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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 calcium;disodium;bis(4-carboxy-5-chloro-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate)?

The IUPAC name of calcium;disodium;bis(4-carboxy-5-chloro-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate) (CID 135565416) is calcium;disodium;bis(4-carboxy-5-chloro-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate).

What is the SMILES notation for calcium;disodium;bis(4-carboxy-5-chloro-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate)?

The canonical SMILES for calcium;disodium;bis(4-carboxy-5-chloro-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate) is O=C(O)c1cc(/N=N/c2c([O-])ccc3ccccc23)c(S(=O)(=O)[O-])cc1Cl.O=C(O)c1cc(/N=N/c2c([O-])ccc3ccccc23)c(S(=O)(=O)[O-])cc1Cl.[Ca+2].[Na+].[Na+].

What is the InChIKey of calcium;disodium;bis(4-carboxy-5-chloro-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate)?

The InChIKey is QDORUQCHIMQWMJ-ZELMBCLWSA-J. The full InChI is InChI=1S/2C17H11ClN2O6S.Ca.2Na/c2*18-12-8-15(27(24,25)26)13(7-11(12)17(22)23)19-20-16-10-4-2-1-3-9(10)5-6-14(16)21;;;/h2*1-8,21H,(H,22,23)(H,24,25,26);;;/q;;+2;2*+1/p-4/b2*20-19+;;;.

What are the key properties of calcium;disodium;bis(4-carboxy-5-chloro-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate)?

calcium;disodium;bis(4-carboxy-5-chloro-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate) has a molecular weight of 895.63 g/mol, XLogP of 0.80, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for calcium;disodium;bis(4-carboxy-5-chloro-2-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate) is sourced from PubChem (CID 135565416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).