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

C29H17N6Na5O15S5 — CID 22964943

IUPACpentasodium;6-[[4-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate
SMILESO=S(=O)([O-])c1cccc(Nc2nc(Nc3ccc4c(S(=O)(=O)[O-])cc(SOO[O-])cc4c3)nc(Nc3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3)n2)c1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C29H22N6O15S5.5Na/c36-49-50-51-20-10-15-8-18(4-6-23(15)25(13-20)54(43,44)45)31-28-33-27(30-17-2-1-3-21(12-17)52(37,38)39)34-29(35-28)32-19-5-7-24-16(9-19)11-22(53(40,41)42)14-26(24)55(46,47)48;;;;;/h1-14,36H,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H3,30,31,32,33,34,35);;;;;/q;5*+1/p-5
InChIKeyIRKANOXYQVQDTA-UHFFFAOYSA-I
MW964.77 g/mol
LogP-12.72
Rot. Bonds13

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

pentasodium;6-[[4-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate (PubChem CID 22964943) has the molecular formula C29H17N6Na5O15S5 and a molecular weight of 964.77 g/mol. Its IUPAC name is pentasodium;6-[[4-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate.

Molecular Properties

Compound Namepentasodium;6-[[4-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate
PubChem CID22964943
Molecular FormulaC29H17N6Na5O15S5
Molecular Weight964.77 g/mol
Exact Mass963.88
IUPAC Namepentasodium;6-[[4-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate
SMILESO=S(=O)([O-])c1cccc(Nc2nc(Nc3ccc4c(S(=O)(=O)[O-])cc(SOO[O-])cc4c3)nc(Nc3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3)n2)c1.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C29H22N6O15S5.5Na/c36-49-50-51-20-10-15-8-18(4-6-23(15)25(13-20)54(43,44)45)31-28-33-27(30-17-2-1-3-21(12-17)52(37,38)39)34-29(35-28)32-19-5-7-24-16(9-19)11-22(53(40,41)42)14-26(24)55(46,47)48;;;;;/h1-14,36H,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H3,30,31,32,33,34,35);;;;;/q;5*+1/p-5
InChIKeyIRKANOXYQVQDTA-UHFFFAOYSA-I
XLogP-12.72
TPSA345.08 Ų
H-Bond Donors3
H-Bond Acceptors22
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500964.77
LogP ≤ 5-12.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1022

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'}

Analyze pentasodium;6-[[4-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of pentasodium;6-[[4-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate?
The IUPAC name of pentasodium;6-[[4-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate (CID 22964943) is pentasodium;6-[[4-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate.
What is the SMILES notation for pentasodium;6-[[4-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate?
The canonical SMILES for pentasodium;6-[[4-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate is O=S(=O)([O-])c1cccc(Nc2nc(Nc3ccc4c(S(=O)(=O)[O-])cc(SOO[O-])cc4c3)nc(Nc3ccc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc4c3)n2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of pentasodium;6-[[4-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate?
The InChIKey is IRKANOXYQVQDTA-UHFFFAOYSA-I. The full InChI is InChI=1S/C29H22N6O15S5.5Na/c36-49-50-51-20-10-15-8-18(4-6-23(15)25(13-20)54(43,44)45)31-28-33-27(30-17-2-1-3-21(12-17)52(37,38)39)34-29(35-28)32-19-5-7-24-16(9-19)11-22(53(40,41)42)14-26(24)55(46,47)48;;;;;/h1-14,36H,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H3,30,31,32,33,34,35);;;;;/q;5*+1/p-5.
What are the key properties of pentasodium;6-[[4-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate?
pentasodium;6-[[4-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate has a molecular weight of 964.77 g/mol, XLogP of -12.72, 13 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for pentasodium;6-[[4-[(7-oxidoperoxysulfanyl-5-sulfonatonaphthalen-2-yl)amino]-6-(3-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonate is sourced from PubChem (CID 22964943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).