trisodium;8-[[4-[(3-formamidophenoxy)methylamino]-3-methylphenoxy]methylamino]-3,5-bis(oxidoperoxysulfanyl)naphthalene-1-sulfonate

C26H22N3Na3O12S3 — CID 59089569

About trisodium;8-[[4-[(3-formamidophenoxy)methylamino]-3-methylphenoxy]methylamino]-3,5-bis(oxidoperoxysulfanyl)naphthalene-1-sulfonate

trisodium;8-[[4-[(3-formamidophenoxy)methylamino]-3-methylphenoxy]methylamino]-3,5-bis(oxidoperoxysulfanyl)naphthalene-1-sulfonate (PubChem CID 59089569) has the molecular formula C26H22N3Na3O12S3 and a molecular weight of 733.64 g/mol. Its IUPAC name is trisodium;8-[[4-[(3-formamidophenoxy)methylamino]-3-methylphenoxy]methylamino]-3,5-bis(oxidoperoxysulfanyl)naphthalene-1-sulfonate.

Molecular Properties

• Compound Name: trisodium;8-[[4-[(3-formamidophenoxy)methylamino]-3-methylphenoxy]methylamino]-3,5-bis(oxidoperoxysulfanyl)naphthalene-1-sulfonate
• PubChem CID: 59089569
• Molecular Formula: C26H22N3Na3O12S3
• Molecular Weight: 733.64 g/mol
• Exact Mass: 733.01
• IUPAC Name: trisodium;8-[[4-[(3-formamidophenoxy)methylamino]-3-methylphenoxy]methylamino]-3,5-bis(oxidoperoxysulfanyl)naphthalene-1-sulfonate
• SMILES: Cc1cc(OCNc2ccc(SOO[O-])c3cc(SOO[O-])cc(S(=O)(=O)[O-])c23)ccc1NCOc1cccc(NC=O)c1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C26H25N3O12S3.3Na/c1-16-9-19(5-6-22(16)28-14-36-18-4-2-3-17(10-18)27-13-30)37-15-29-23-7-8-24(43-41-39-32)21-11-20(42-40-38-31)12-25(26(21)23)44(33,34)35;;;/h2-13,28-29,31-32H,14-15H2,1H3,(H,27,30)(H,33,34,35);;;/q;3*+1/p-3
• InChIKey: DCSYNGPVRURWMS-UHFFFAOYSA-K
• XLogP: -6.01
• TPSA: 211.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.64
LogP ≤ 5	-6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;8-[[4-[(3-formamidophenoxy)methylamino]-3-methylphenoxy]methylamino]-3,5-bis(oxidoperoxysulfanyl)naphthalene-1-sulfonate?

The IUPAC name of trisodium;8-[[4-[(3-formamidophenoxy)methylamino]-3-methylphenoxy]methylamino]-3,5-bis(oxidoperoxysulfanyl)naphthalene-1-sulfonate (CID 59089569) is trisodium;8-[[4-[(3-formamidophenoxy)methylamino]-3-methylphenoxy]methylamino]-3,5-bis(oxidoperoxysulfanyl)naphthalene-1-sulfonate.

What is the SMILES notation for trisodium;8-[[4-[(3-formamidophenoxy)methylamino]-3-methylphenoxy]methylamino]-3,5-bis(oxidoperoxysulfanyl)naphthalene-1-sulfonate?

The canonical SMILES for trisodium;8-[[4-[(3-formamidophenoxy)methylamino]-3-methylphenoxy]methylamino]-3,5-bis(oxidoperoxysulfanyl)naphthalene-1-sulfonate is Cc1cc(OCNc2ccc(SOO[O-])c3cc(SOO[O-])cc(S(=O)(=O)[O-])c23)ccc1NCOc1cccc(NC=O)c1.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;8-[[4-[(3-formamidophenoxy)methylamino]-3-methylphenoxy]methylamino]-3,5-bis(oxidoperoxysulfanyl)naphthalene-1-sulfonate?

The InChIKey is DCSYNGPVRURWMS-UHFFFAOYSA-K. The full InChI is InChI=1S/C26H25N3O12S3.3Na/c1-16-9-19(5-6-22(16)28-14-36-18-4-2-3-17(10-18)27-13-30)37-15-29-23-7-8-24(43-41-39-32)21-11-20(42-40-38-31)12-25(26(21)23)44(33,34)35;;;/h2-13,28-29,31-32H,14-15H2,1H3,(H,27,30)(H,33,34,35);;;/q;3*+1/p-3.

What are the key properties of trisodium;8-[[4-[(3-formamidophenoxy)methylamino]-3-methylphenoxy]methylamino]-3,5-bis(oxidoperoxysulfanyl)naphthalene-1-sulfonate?

trisodium;8-[[4-[(3-formamidophenoxy)methylamino]-3-methylphenoxy]methylamino]-3,5-bis(oxidoperoxysulfanyl)naphthalene-1-sulfonate has a molecular weight of 733.64 g/mol, XLogP of -6.01, 17 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;8-[[4-[(3-formamidophenoxy)methylamino]-3-methylphenoxy]methylamino]-3,5-bis(oxidoperoxysulfanyl)naphthalene-1-sulfonate is sourced from PubChem (CID 59089569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).