azane;diethyl 5-[[4-(2-aminoperoxysulfanylanilino)-6-propan-2-yloxy-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(3-sulfinamoyloxyphenyl)diazenyl]naphthalene-2,7-disulfonate

C32H41N11O12S4 — CID 161400716

About azane;diethyl 5-[[4-(2-aminoperoxysulfanylanilino)-6-propan-2-yloxy-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(3-sulfinamoyloxyphenyl)diazenyl]naphthalene-2,7-disulfonate

azane;diethyl 5-[[4-(2-aminoperoxysulfanylanilino)-6-propan-2-yloxy-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(3-sulfinamoyloxyphenyl)diazenyl]naphthalene-2,7-disulfonate (PubChem CID 161400716) has the molecular formula C32H41N11O12S4 and a molecular weight of 900.01 g/mol. Its IUPAC name is azane;diethyl 5-[[4-(2-aminoperoxysulfanylanilino)-6-propan-2-yloxy-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(3-sulfinamoyloxyphenyl)diazenyl]naphthalene-2,7-disulfonate.

Molecular Properties

• Compound Name: azane;diethyl 5-[[4-(2-aminoperoxysulfanylanilino)-6-propan-2-yloxy-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(3-sulfinamoyloxyphenyl)diazenyl]naphthalene-2,7-disulfonate
• PubChem CID: 161400716
• Molecular Formula: C32H41N11O12S4
• Molecular Weight: 900.01 g/mol
• Exact Mass: 899.18
• IUPAC Name: azane;diethyl 5-[[4-(2-aminoperoxysulfanylanilino)-6-propan-2-yloxy-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(3-sulfinamoyloxyphenyl)diazenyl]naphthalene-2,7-disulfonate
• SMILES: CCOS(=O)(=O)c1cc(Nc2nc(Nc3ccccc3SOON)nc(OC(C)C)n2)c2c(O)c(/N=N/c3cccc(OS(N)=O)c3)c(S(=O)(=O)OCC)cc2c1.N.N
• InChI: InChI=1S/C32H35N9O12S4.2H3N/c1-5-48-56(44,45)22-14-19-15-26(57(46,47)49-6-2)28(41-40-20-10-9-11-21(16-20)51-55(34)43)29(42)27(19)24(17-22)36-31-37-30(38-32(39-31)50-18(3)4)35-23-12-7-8-13-25(23)54-53-52-33;;/h7-18,42H,5-6,33-34H2,1-4H3,(H2,35,36,37,38,39);2*1H3/b41-40+
• InChIKey: QZMKQQRVAIYYFQ-GDXDGRBBSA-N
• XLogP: 5.94
• TPSA: 370.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	900.01
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azane;diethyl 5-[[4-(2-aminoperoxysulfanylanilino)-6-propan-2-yloxy-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(3-sulfinamoyloxyphenyl)diazenyl]naphthalene-2,7-disulfonate?

The IUPAC name of azane;diethyl 5-[[4-(2-aminoperoxysulfanylanilino)-6-propan-2-yloxy-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(3-sulfinamoyloxyphenyl)diazenyl]naphthalene-2,7-disulfonate (CID 161400716) is azane;diethyl 5-[[4-(2-aminoperoxysulfanylanilino)-6-propan-2-yloxy-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(3-sulfinamoyloxyphenyl)diazenyl]naphthalene-2,7-disulfonate.

What is the SMILES notation for azane;diethyl 5-[[4-(2-aminoperoxysulfanylanilino)-6-propan-2-yloxy-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(3-sulfinamoyloxyphenyl)diazenyl]naphthalene-2,7-disulfonate?

The canonical SMILES for azane;diethyl 5-[[4-(2-aminoperoxysulfanylanilino)-6-propan-2-yloxy-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(3-sulfinamoyloxyphenyl)diazenyl]naphthalene-2,7-disulfonate is CCOS(=O)(=O)c1cc(Nc2nc(Nc3ccccc3SOON)nc(OC(C)C)n2)c2c(O)c(/N=N/c3cccc(OS(N)=O)c3)c(S(=O)(=O)OCC)cc2c1.N.N.

What is the InChIKey of azane;diethyl 5-[[4-(2-aminoperoxysulfanylanilino)-6-propan-2-yloxy-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(3-sulfinamoyloxyphenyl)diazenyl]naphthalene-2,7-disulfonate?

The InChIKey is QZMKQQRVAIYYFQ-GDXDGRBBSA-N. The full InChI is InChI=1S/C32H35N9O12S4.2H3N/c1-5-48-56(44,45)22-14-19-15-26(57(46,47)49-6-2)28(41-40-20-10-9-11-21(16-20)51-55(34)43)29(42)27(19)24(17-22)36-31-37-30(38-32(39-31)50-18(3)4)35-23-12-7-8-13-25(23)54-53-52-33;;/h7-18,42H,5-6,33-34H2,1-4H3,(H2,35,36,37,38,39);2*1H3/b41-40+;;.

What are the key properties of azane;diethyl 5-[[4-(2-aminoperoxysulfanylanilino)-6-propan-2-yloxy-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(3-sulfinamoyloxyphenyl)diazenyl]naphthalene-2,7-disulfonate?

azane;diethyl 5-[[4-(2-aminoperoxysulfanylanilino)-6-propan-2-yloxy-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(3-sulfinamoyloxyphenyl)diazenyl]naphthalene-2,7-disulfonate has a molecular weight of 900.01 g/mol, XLogP of 5.94, 19 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for azane;diethyl 5-[[4-(2-aminoperoxysulfanylanilino)-6-propan-2-yloxy-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(3-sulfinamoyloxyphenyl)diazenyl]naphthalene-2,7-disulfonate is sourced from PubChem (CID 161400716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).