2-[[4,6-bis[5-(diethylamino)-4-methoxy-2-[(4-methoxythieno[2,3-c][1,2]thiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanesulfonic acid;bis(sulfur trioxide)

C39H45N13O13S8 — CID 159700298

About 2-[[4,6-bis[5-(diethylamino)-4-methoxy-2-[(4-methoxythieno[2,3-c][1,2]thiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanesulfonic acid;bis(sulfur trioxide)

2-[[4,6-bis[5-(diethylamino)-4-methoxy-2-[(4-methoxythieno[2,3-c][1,2]thiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanesulfonic acid;bis(sulfur trioxide) (PubChem CID 159700298) has the molecular formula C39H45N13O13S8 and a molecular weight of 1160.40 g/mol. Its IUPAC name is 2-[[4,6-bis[5-(diethylamino)-4-methoxy-2-[(4-methoxythieno[2,3-c][1,2]thiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanesulfonic acid;bis(sulfur trioxide).

Molecular Properties

• Compound Name: 2-[[4,6-bis[5-(diethylamino)-4-methoxy-2-[(4-methoxythieno[2,3-c][1,2]thiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanesulfonic acid;bis(sulfur trioxide)
• PubChem CID: 159700298
• Molecular Formula: C39H45N13O13S8
• Molecular Weight: 1160.40 g/mol
• Exact Mass: 1159.10
• IUPAC Name: 2-[[4,6-bis[5-(diethylamino)-4-methoxy-2-[(4-methoxythieno[2,3-c][1,2]thiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanesulfonic acid;bis(sulfur trioxide)
• SMILES: CCN(CC)c1cc(Nc2nc(Nc3cc(N(CC)CC)c(OC)cc3/N=N/c3snc4scc(OC)c34)nc(SCCS(=O)(=O)O)n2)c(/N=N\c2snc3scc(OC)c23)cc1OC.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C39H45N13O7S6.2O3S/c1-9-51(10-2)25-15-21(23(17-27(25)56-5)45-47-33-31-29(58-7)19-61-35(31)49-63-33)40-37-42-38(44-39(43-37)60-13-14-65(53,54)55)41-22-16-26(52(11-3)12-4)28(57-6)18-24(22)46-48-34-32-30(59-8)20-62-36(32)50-64-34;2*1-4(2)3/h15-20H,9-14H2,1-8H3,(H,53,54,55)(H2,40,41,42,43,44);;/b47-45-,48-46+
• InChIKey: MXNNZLPDQHHEAR-HIJDCNGWSA-N
• XLogP: 9.23
• TPSA: 338.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 22
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1160.40
LogP ≤ 5	9.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis[5-(diethylamino)-4-methoxy-2-[(4-methoxythieno[2,3-c][1,2]thiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanesulfonic acid;bis(sulfur trioxide)?

The IUPAC name of 2-[[4,6-bis[5-(diethylamino)-4-methoxy-2-[(4-methoxythieno[2,3-c][1,2]thiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanesulfonic acid;bis(sulfur trioxide) (CID 159700298) is 2-[[4,6-bis[5-(diethylamino)-4-methoxy-2-[(4-methoxythieno[2,3-c][1,2]thiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanesulfonic acid;bis(sulfur trioxide).

What is the SMILES notation for 2-[[4,6-bis[5-(diethylamino)-4-methoxy-2-[(4-methoxythieno[2,3-c][1,2]thiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanesulfonic acid;bis(sulfur trioxide)?

The canonical SMILES for 2-[[4,6-bis[5-(diethylamino)-4-methoxy-2-[(4-methoxythieno[2,3-c][1,2]thiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanesulfonic acid;bis(sulfur trioxide) is CCN(CC)c1cc(Nc2nc(Nc3cc(N(CC)CC)c(OC)cc3/N=N/c3snc4scc(OC)c34)nc(SCCS(=O)(=O)O)n2)c(/N=N\c2snc3scc(OC)c23)cc1OC.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of 2-[[4,6-bis[5-(diethylamino)-4-methoxy-2-[(4-methoxythieno[2,3-c][1,2]thiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanesulfonic acid;bis(sulfur trioxide)?

The InChIKey is MXNNZLPDQHHEAR-HIJDCNGWSA-N. The full InChI is InChI=1S/C39H45N13O7S6.2O3S/c1-9-51(10-2)25-15-21(23(17-27(25)56-5)45-47-33-31-29(58-7)19-61-35(31)49-63-33)40-37-42-38(44-39(43-37)60-13-14-65(53,54)55)41-22-16-26(52(11-3)12-4)28(57-6)18-24(22)46-48-34-32-30(59-8)20-62-36(32)50-64-34;2*1-4(2)3/h15-20H,9-14H2,1-8H3,(H,53,54,55)(H2,40,41,42,43,44);;/b47-45-,48-46+;;.

What are the key properties of 2-[[4,6-bis[5-(diethylamino)-4-methoxy-2-[(4-methoxythieno[2,3-c][1,2]thiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanesulfonic acid;bis(sulfur trioxide)?

2-[[4,6-bis[5-(diethylamino)-4-methoxy-2-[(4-methoxythieno[2,3-c][1,2]thiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanesulfonic acid;bis(sulfur trioxide) has a molecular weight of 1160.40 g/mol, XLogP of 9.23, 22 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4,6-bis[5-(diethylamino)-4-methoxy-2-[(4-methoxythieno[2,3-c][1,2]thiazol-3-yl)diazenyl]anilino]-1,3,5-triazin-2-yl]sulfanyl]ethanesulfonic acid;bis(sulfur trioxide) is sourced from PubChem (CID 159700298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).