tetrasodium;8-[2-[2-methoxy-4-[3-methoxy-4-[(2E)-2-(2-oxo-3,6-disulfonatonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinyl]-1,7-dioxo-4-sulfonatonaphthalene-2-carboxylate

C35H22N4Na4O16S3 — CID 90475295

About tetrasodium;8-[2-[2-methoxy-4-[3-methoxy-4-[(2E)-2-(2-oxo-3,6-disulfonatonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinyl]-1,7-dioxo-4-sulfonatonaphthalene-2-carboxylate

tetrasodium;8-[2-[2-methoxy-4-[3-methoxy-4-[(2E)-2-(2-oxo-3,6-disulfonatonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinyl]-1,7-dioxo-4-sulfonatonaphthalene-2-carboxylate (PubChem CID 90475295) has the molecular formula C35H22N4Na4O16S3 and a molecular weight of 942.73 g/mol. Its IUPAC name is tetrasodium;8-[2-[2-methoxy-4-[3-methoxy-4-[(2E)-2-(2-oxo-3,6-disulfonatonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinyl]-1,7-dioxo-4-sulfonatonaphthalene-2-carboxylate.

Molecular Properties

• Compound Name: tetrasodium;8-[2-[2-methoxy-4-[3-methoxy-4-[(2E)-2-(2-oxo-3,6-disulfonatonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinyl]-1,7-dioxo-4-sulfonatonaphthalene-2-carboxylate
• PubChem CID: 90475295
• Molecular Formula: C35H22N4Na4O16S3
• Molecular Weight: 942.73 g/mol
• Exact Mass: 941.98
• IUPAC Name: tetrasodium;8-[2-[2-methoxy-4-[3-methoxy-4-[(2E)-2-(2-oxo-3,6-disulfonatonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinyl]-1,7-dioxo-4-sulfonatonaphthalene-2-carboxylate
• SMILES: COc1cc(-c2ccc(NNC3=C4C(=O)C(C(=O)[O-])=CC(S(=O)(=O)[O-])=C4C=CC3=O)c(OC)c2)ccc1N/N=C1/C(=O)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc21.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C35H26N4O16S3.4Na/c1-54-26-12-16(3-8-23(26)36-38-31-20-6-5-19(56(45,46)47)11-18(20)14-29(34(31)42)58(51,52)53)17-4-9-24(27(13-17)55-2)37-39-32-25(40)10-7-21-28(57(48,49)50)15-22(35(43)44)33(41)30(21)32;;;;/h3-15,36-37,39H,1-2H3,(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53);;;;/q;4*+1/p-4/b38-31+
• InChIKey: FAGAVXJRQROTRP-CYRRGNNESA-J
• XLogP: -12.06
• TPSA: 329.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.73
LogP ≤ 5	-12.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrasodium;8-[2-[2-methoxy-4-[3-methoxy-4-[(2E)-2-(2-oxo-3,6-disulfonatonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinyl]-1,7-dioxo-4-sulfonatonaphthalene-2-carboxylate?

The IUPAC name of tetrasodium;8-[2-[2-methoxy-4-[3-methoxy-4-[(2E)-2-(2-oxo-3,6-disulfonatonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinyl]-1,7-dioxo-4-sulfonatonaphthalene-2-carboxylate (CID 90475295) is tetrasodium;8-[2-[2-methoxy-4-[3-methoxy-4-[(2E)-2-(2-oxo-3,6-disulfonatonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinyl]-1,7-dioxo-4-sulfonatonaphthalene-2-carboxylate.

What is the SMILES notation for tetrasodium;8-[2-[2-methoxy-4-[3-methoxy-4-[(2E)-2-(2-oxo-3,6-disulfonatonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinyl]-1,7-dioxo-4-sulfonatonaphthalene-2-carboxylate?

The canonical SMILES for tetrasodium;8-[2-[2-methoxy-4-[3-methoxy-4-[(2E)-2-(2-oxo-3,6-disulfonatonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinyl]-1,7-dioxo-4-sulfonatonaphthalene-2-carboxylate is COc1cc(-c2ccc(NNC3=C4C(=O)C(C(=O)[O-])=CC(S(=O)(=O)[O-])=C4C=CC3=O)c(OC)c2)ccc1N/N=C1/C(=O)C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc21.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;8-[2-[2-methoxy-4-[3-methoxy-4-[(2E)-2-(2-oxo-3,6-disulfonatonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinyl]-1,7-dioxo-4-sulfonatonaphthalene-2-carboxylate?

The InChIKey is FAGAVXJRQROTRP-CYRRGNNESA-J. The full InChI is InChI=1S/C35H26N4O16S3.4Na/c1-54-26-12-16(3-8-23(26)36-38-31-20-6-5-19(56(45,46)47)11-18(20)14-29(34(31)42)58(51,52)53)17-4-9-24(27(13-17)55-2)37-39-32-25(40)10-7-21-28(57(48,49)50)15-22(35(43)44)33(41)30(21)32;;;;/h3-15,36-37,39H,1-2H3,(H,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53);;;;/q;4*+1/p-4/b38-31+;;;;.

What are the key properties of tetrasodium;8-[2-[2-methoxy-4-[3-methoxy-4-[(2E)-2-(2-oxo-3,6-disulfonatonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinyl]-1,7-dioxo-4-sulfonatonaphthalene-2-carboxylate?

tetrasodium;8-[2-[2-methoxy-4-[3-methoxy-4-[(2E)-2-(2-oxo-3,6-disulfonatonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinyl]-1,7-dioxo-4-sulfonatonaphthalene-2-carboxylate has a molecular weight of 942.73 g/mol, XLogP of -12.06, 12 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;8-[2-[2-methoxy-4-[3-methoxy-4-[(2E)-2-(2-oxo-3,6-disulfonatonaphthalen-1-ylidene)hydrazinyl]phenyl]phenyl]hydrazinyl]-1,7-dioxo-4-sulfonatonaphthalene-2-carboxylate is sourced from PubChem (CID 90475295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).