hexasodium;6-[[4-[(5-oxidoperoxysulfanyl-7-sulfonatonaphthalen-2-yl)amino]-6-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate

C33H18N6Na6O18S6 — CID 21338038

About hexasodium;6-[[4-[(5-oxidoperoxysulfanyl-7-sulfonatonaphthalen-2-yl)amino]-6-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate

hexasodium;6-[[4-[(5-oxidoperoxysulfanyl-7-sulfonatonaphthalen-2-yl)amino]-6-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate (PubChem CID 21338038) has the molecular formula C33H18N6Na6O18S6 and a molecular weight of 1116.87 g/mol. Its IUPAC name is hexasodium;6-[[4-[(5-oxidoperoxysulfanyl-7-sulfonatonaphthalen-2-yl)amino]-6-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate.

Molecular Properties

• Compound Name: hexasodium;6-[[4-[(5-oxidoperoxysulfanyl-7-sulfonatonaphthalen-2-yl)amino]-6-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate
• PubChem CID: 21338038
• Molecular Formula: C33H18N6Na6O18S6
• Molecular Weight: 1116.87 g/mol
• Exact Mass: 1115.84
• IUPAC Name: hexasodium;6-[[4-[(5-oxidoperoxysulfanyl-7-sulfonatonaphthalen-2-yl)amino]-6-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate
• SMILES: O=S(=O)([O-])c1cc(SOO[O-])c2ccc(Nc3nc(Nc4ccc5c(S(=O)(=O)[O-])cc(SOO[O-])cc5c4)nc(Nc4ccc5c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc5c4)n3)cc2c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C33H24N6O18S6.6Na/c40-54-56-58-22-10-16-7-20(2-5-26(16)29(13-22)62(48,49)50)35-32-37-31(34-19-1-4-25-17(8-19)11-23(60(42,43)44)14-28(25)59-57-55-41)38-33(39-32)36-21-3-6-27-18(9-21)12-24(61(45,46)47)15-30(27)63(51,52)53;;;;;;/h1-15,40-41H,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H3,34,35,36,37,38,39);;;;;;/q;6*+1/p-6
• InChIKey: VPVOCHWSEVOPQL-UHFFFAOYSA-H
• XLogP: -15.34
• TPSA: 386.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 16
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1116.87
LogP ≤ 5	-15.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of hexasodium;6-[[4-[(5-oxidoperoxysulfanyl-7-sulfonatonaphthalen-2-yl)amino]-6-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate?

The IUPAC name of hexasodium;6-[[4-[(5-oxidoperoxysulfanyl-7-sulfonatonaphthalen-2-yl)amino]-6-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate (CID 21338038) is hexasodium;6-[[4-[(5-oxidoperoxysulfanyl-7-sulfonatonaphthalen-2-yl)amino]-6-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate.

What is the SMILES notation for hexasodium;6-[[4-[(5-oxidoperoxysulfanyl-7-sulfonatonaphthalen-2-yl)amino]-6-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate?

The canonical SMILES for hexasodium;6-[[4-[(5-oxidoperoxysulfanyl-7-sulfonatonaphthalen-2-yl)amino]-6-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate is O=S(=O)([O-])c1cc(SOO[O-])c2ccc(Nc3nc(Nc4ccc5c(S(=O)(=O)[O-])cc(SOO[O-])cc5c4)nc(Nc4ccc5c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc5c4)n3)cc2c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of hexasodium;6-[[4-[(5-oxidoperoxysulfanyl-7-sulfonatonaphthalen-2-yl)amino]-6-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate?

The InChIKey is VPVOCHWSEVOPQL-UHFFFAOYSA-H. The full InChI is InChI=1S/C33H24N6O18S6.6Na/c40-54-56-58-22-10-16-7-20(2-5-26(16)29(13-22)62(48,49)50)35-32-37-31(34-19-1-4-25-17(8-19)11-23(60(42,43)44)14-28(25)59-57-55-41)38-33(39-32)36-21-3-6-27-18(9-21)12-24(61(45,46)47)15-30(27)63(51,52)53;;;;;;/h1-15,40-41H,(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H3,34,35,36,37,38,39);;;;;;/q;6*+1/p-6.

What are the key properties of hexasodium;6-[[4-[(5-oxidoperoxysulfanyl-7-sulfonatonaphthalen-2-yl)amino]-6-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate?

hexasodium;6-[[4-[(5-oxidoperoxysulfanyl-7-sulfonatonaphthalen-2-yl)amino]-6-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate has a molecular weight of 1116.87 g/mol, XLogP of -15.34, 16 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for hexasodium;6-[[4-[(5-oxidoperoxysulfanyl-7-sulfonatonaphthalen-2-yl)amino]-6-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate is sourced from PubChem (CID 21338038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).