2-[[4-fluoro-6-[2-[2-[[4-fluoro-6-[[8-hydroxy-7-[[2-methoxy-5-[3-(trioxidanylsulfanyloxy)propyl]phenyl]diazenyl]-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-methoxy-4-sulfophenyl)diazenyl]naphthalene-1,7-disulfonic acid

C47H44F2N14O24S6 — CID 20810741

About 2-[[4-fluoro-6-[2-[2-[[4-fluoro-6-[[8-hydroxy-7-[[2-methoxy-5-[3-(trioxidanylsulfanyloxy)propyl]phenyl]diazenyl]-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-methoxy-4-sulfophenyl)diazenyl]naphthalene-1,7-disulfonic acid

2-[[4-fluoro-6-[2-[2-[[4-fluoro-6-[[8-hydroxy-7-[[2-methoxy-5-[3-(trioxidanylsulfanyloxy)propyl]phenyl]diazenyl]-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-methoxy-4-sulfophenyl)diazenyl]naphthalene-1,7-disulfonic acid (PubChem CID 20810741) has the molecular formula C47H44F2N14O24S6 and a molecular weight of 1419.34 g/mol. Its IUPAC name is 2-[[4-fluoro-6-[2-[2-[[4-fluoro-6-[[8-hydroxy-7-[[2-methoxy-5-[3-(trioxidanylsulfanyloxy)propyl]phenyl]diazenyl]-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-methoxy-4-sulfophenyl)diazenyl]naphthalene-1,7-disulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-fluoro-6-[2-[2-[[4-fluoro-6-[[8-hydroxy-7-[[2-methoxy-5-[3-(trioxidanylsulfanyloxy)propyl]phenyl]diazenyl]-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-methoxy-4-sulfophenyl)diazenyl]naphthalene-1,7-disulfonic acid
• PubChem CID: 20810741
• Molecular Formula: C47H44F2N14O24S6
• Molecular Weight: 1419.34 g/mol
• Exact Mass: 1418.09
• IUPAC Name: 2-[[4-fluoro-6-[2-[2-[[4-fluoro-6-[[8-hydroxy-7-[[2-methoxy-5-[3-(trioxidanylsulfanyloxy)propyl]phenyl]diazenyl]-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-methoxy-4-sulfophenyl)diazenyl]naphthalene-1,7-disulfonic acid
• SMILES: COc1cc(S(=O)(=O)O)ccc1/N=N/c1c(S(=O)(=O)O)cc2c(S(=O)(=O)O)c(Nc3nc(F)nc(NCCOCCNc4nc(F)nc(Nc5cc(S(=O)(=O)O)cc6cc(SOOO)c(/N=N/c7cc(CCCOSOOO)ccc7OC)c(O)c56)n4)n3)ccc2c1O
• InChI: InChI=1S/C47H44F2N14O24S6/c1-80-32-10-5-22(4-3-13-83-89-87-85-67)16-30(32)61-62-37-34(88-86-84-66)18-23-17-25(91(71,72)73)19-31(36(23)40(37)65)53-47-57-43(49)55-45(59-47)51-12-15-82-14-11-50-44-54-42(48)56-46(58-44)52-29-9-7-26-27(41(29)93(77,78)79)21-35(92(74,75)76)38(39(26)64)63-60-28-8-6-24(90(68,69)70)20-33(28)81-2/h5-10,16-21,64-67H,3-4,11-15H2,1-2H3,(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H2,50,52,54,56,58)(H2,51,53,55,57,59)/b62-61+,63-60+
• InChIKey: DPLAFKUFMKCRHK-CXBKQJRSSA-N
• XLogP: 8.28
• TPSA: 547.14 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 36
• Rotatable Bonds: 32
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1419.34
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-6-[2-[2-[[4-fluoro-6-[[8-hydroxy-7-[[2-methoxy-5-[3-(trioxidanylsulfanyloxy)propyl]phenyl]diazenyl]-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-methoxy-4-sulfophenyl)diazenyl]naphthalene-1,7-disulfonic acid?

The IUPAC name of 2-[[4-fluoro-6-[2-[2-[[4-fluoro-6-[[8-hydroxy-7-[[2-methoxy-5-[3-(trioxidanylsulfanyloxy)propyl]phenyl]diazenyl]-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-methoxy-4-sulfophenyl)diazenyl]naphthalene-1,7-disulfonic acid (CID 20810741) is 2-[[4-fluoro-6-[2-[2-[[4-fluoro-6-[[8-hydroxy-7-[[2-methoxy-5-[3-(trioxidanylsulfanyloxy)propyl]phenyl]diazenyl]-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-methoxy-4-sulfophenyl)diazenyl]naphthalene-1,7-disulfonic acid.

What is the SMILES notation for 2-[[4-fluoro-6-[2-[2-[[4-fluoro-6-[[8-hydroxy-7-[[2-methoxy-5-[3-(trioxidanylsulfanyloxy)propyl]phenyl]diazenyl]-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-methoxy-4-sulfophenyl)diazenyl]naphthalene-1,7-disulfonic acid?

The canonical SMILES for 2-[[4-fluoro-6-[2-[2-[[4-fluoro-6-[[8-hydroxy-7-[[2-methoxy-5-[3-(trioxidanylsulfanyloxy)propyl]phenyl]diazenyl]-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-methoxy-4-sulfophenyl)diazenyl]naphthalene-1,7-disulfonic acid is COc1cc(S(=O)(=O)O)ccc1/N=N/c1c(S(=O)(=O)O)cc2c(S(=O)(=O)O)c(Nc3nc(F)nc(NCCOCCNc4nc(F)nc(Nc5cc(S(=O)(=O)O)cc6cc(SOOO)c(/N=N/c7cc(CCCOSOOO)ccc7OC)c(O)c56)n4)n3)ccc2c1O.

What is the InChIKey of 2-[[4-fluoro-6-[2-[2-[[4-fluoro-6-[[8-hydroxy-7-[[2-methoxy-5-[3-(trioxidanylsulfanyloxy)propyl]phenyl]diazenyl]-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-methoxy-4-sulfophenyl)diazenyl]naphthalene-1,7-disulfonic acid?

The InChIKey is DPLAFKUFMKCRHK-CXBKQJRSSA-N. The full InChI is InChI=1S/C47H44F2N14O24S6/c1-80-32-10-5-22(4-3-13-83-89-87-85-67)16-30(32)61-62-37-34(88-86-84-66)18-23-17-25(91(71,72)73)19-31(36(23)40(37)65)53-47-57-43(49)55-45(59-47)51-12-15-82-14-11-50-44-54-42(48)56-46(58-44)52-29-9-7-26-27(41(29)93(77,78)79)21-35(92(74,75)76)38(39(26)64)63-60-28-8-6-24(90(68,69)70)20-33(28)81-2/h5-10,16-21,64-67H,3-4,11-15H2,1-2H3,(H,68,69,70)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H2,50,52,54,56,58)(H2,51,53,55,57,59)/b62-61+,63-60+.

What are the key properties of 2-[[4-fluoro-6-[2-[2-[[4-fluoro-6-[[8-hydroxy-7-[[2-methoxy-5-[3-(trioxidanylsulfanyloxy)propyl]phenyl]diazenyl]-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-methoxy-4-sulfophenyl)diazenyl]naphthalene-1,7-disulfonic acid?

2-[[4-fluoro-6-[2-[2-[[4-fluoro-6-[[8-hydroxy-7-[[2-methoxy-5-[3-(trioxidanylsulfanyloxy)propyl]phenyl]diazenyl]-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-methoxy-4-sulfophenyl)diazenyl]naphthalene-1,7-disulfonic acid has a molecular weight of 1419.34 g/mol, XLogP of 8.28, 32 rotatable bonds, 12 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-fluoro-6-[2-[2-[[4-fluoro-6-[[8-hydroxy-7-[[2-methoxy-5-[3-(trioxidanylsulfanyloxy)propyl]phenyl]diazenyl]-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]ethoxy]ethylamino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-methoxy-4-sulfophenyl)diazenyl]naphthalene-1,7-disulfonic acid is sourced from PubChem (CID 20810741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).