8-[[4-[5-[[4-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-[[5-(hexanoylamino)-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-4-(3-sulfopropylsulfanyl)anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonic acid

C69H71N19O25S8 — CID 140938935

About 8-[[4-[5-[[4-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-[[5-(hexanoylamino)-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-4-(3-sulfopropylsulfanyl)anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonic acid

8-[[4-[5-[[4-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-[[5-(hexanoylamino)-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-4-(3-sulfopropylsulfanyl)anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonic acid (PubChem CID 140938935) has the molecular formula C69H71N19O25S8 and a molecular weight of 1822.97 g/mol. Its IUPAC name is 8-[[4-[5-[[4-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-[[5-(hexanoylamino)-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-4-(3-sulfopropylsulfanyl)anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonic acid.

Molecular Properties

• Compound Name: 8-[[4-[5-[[4-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-[[5-(hexanoylamino)-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-4-(3-sulfopropylsulfanyl)anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonic acid
• PubChem CID: 140938935
• Molecular Formula: C69H71N19O25S8
• Molecular Weight: 1822.97 g/mol
• Exact Mass: 1821.26
• IUPAC Name: 8-[[4-[5-[[4-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-[[5-(hexanoylamino)-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-4-(3-sulfopropylsulfanyl)anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonic acid
• SMILES: CCCCCC(=O)Nc1cc(/N=N/c2cc(SCCCS(=O)(=O)O)c(/N=N/c3cc(OCCCS(=O)(=O)O)c(/N=N/c4c(C)c(C#N)c5nc6cc(OC)ccc6n5c4O)cc3C)cc2Nc2nc(NCCO)nc(Nc3cccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c34)n2)c(SCCCS(=O)(=O)O)cc1/N=N/c1ccc([N+](=O)[O-])cc1S(=O)(=O)O
• InChI: InChI=1S/C69H71N19O25S8/c1-5-6-7-14-62(90)72-48-32-54(58(114-22-10-25-117(97,98)99)35-50(48)81-79-45-17-15-41(88(92)93)29-60(45)120(106,107)108)85-82-51-36-59(115-23-11-26-118(100,101)102)55(33-49(51)75-69-77-67(71-19-20-89)76-68(78-69)74-46-13-8-12-40-28-43(119(103,104)105)31-61(63(40)46)121(109,110)111)84-80-47-34-57(113-21-9-24-116(94,95)96)53(27-38(47)2)83-86-64-39(3)44(37-70)65-73-52-30-42(112-4)16-18-56(52)87(65)66(64)91/h8,12-13,15-18,27-36,89,91H,5-7,9-11,14,19-26H2,1-4H3,(H,72,90)(H,94,95,96)(H,97,98,99)(H,100,101,102)(H,103,104,105)(H,106,107,108)(H,109,110,111)(H3,71,74,75,76,77,78)/b81-79+,84-80+,85-82+,86-83+
• InChIKey: NWAWDLUGFRJTQN-ZYHODOKMSA-N
• XLogP: 14.15
• TPSA: 672.11 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 38
• Rotatable Bonds: 40
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1822.97
LogP ≤ 5	14.15
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	38

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[[4-[5-[[4-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-[[5-(hexanoylamino)-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-4-(3-sulfopropylsulfanyl)anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonic acid?

The IUPAC name of 8-[[4-[5-[[4-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-[[5-(hexanoylamino)-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-4-(3-sulfopropylsulfanyl)anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonic acid (CID 140938935) is 8-[[4-[5-[[4-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-[[5-(hexanoylamino)-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-4-(3-sulfopropylsulfanyl)anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonic acid.

What is the SMILES notation for 8-[[4-[5-[[4-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-[[5-(hexanoylamino)-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-4-(3-sulfopropylsulfanyl)anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonic acid?

The canonical SMILES for 8-[[4-[5-[[4-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-[[5-(hexanoylamino)-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-4-(3-sulfopropylsulfanyl)anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonic acid is CCCCCC(=O)Nc1cc(/N=N/c2cc(SCCCS(=O)(=O)O)c(/N=N/c3cc(OCCCS(=O)(=O)O)c(/N=N/c4c(C)c(C#N)c5nc6cc(OC)ccc6n5c4O)cc3C)cc2Nc2nc(NCCO)nc(Nc3cccc4cc(S(=O)(=O)O)cc(S(=O)(=O)O)c34)n2)c(SCCCS(=O)(=O)O)cc1/N=N/c1ccc([N+](=O)[O-])cc1S(=O)(=O)O.

What is the InChIKey of 8-[[4-[5-[[4-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-[[5-(hexanoylamino)-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-4-(3-sulfopropylsulfanyl)anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonic acid?

The InChIKey is NWAWDLUGFRJTQN-ZYHODOKMSA-N. The full InChI is InChI=1S/C69H71N19O25S8/c1-5-6-7-14-62(90)72-48-32-54(58(114-22-10-25-117(97,98)99)35-50(48)81-79-45-17-15-41(88(92)93)29-60(45)120(106,107)108)85-82-51-36-59(115-23-11-26-118(100,101)102)55(33-49(51)75-69-77-67(71-19-20-89)76-68(78-69)74-46-13-8-12-40-28-43(119(103,104)105)31-61(63(40)46)121(109,110)111)84-80-47-34-57(113-21-9-24-116(94,95)96)53(27-38(47)2)83-86-64-39(3)44(37-70)65-73-52-30-42(112-4)16-18-56(52)87(65)66(64)91/h8,12-13,15-18,27-36,89,91H,5-7,9-11,14,19-26H2,1-4H3,(H,72,90)(H,94,95,96)(H,97,98,99)(H,100,101,102)(H,103,104,105)(H,106,107,108)(H,109,110,111)(H3,71,74,75,76,77,78)/b81-79+,84-80+,85-82+,86-83+.

What are the key properties of 8-[[4-[5-[[4-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-[[5-(hexanoylamino)-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-4-(3-sulfopropylsulfanyl)anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonic acid?

8-[[4-[5-[[4-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-[[5-(hexanoylamino)-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-4-(3-sulfopropylsulfanyl)anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonic acid has a molecular weight of 1822.97 g/mol, XLogP of 14.15, 40 rotatable bonds, 12 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[4-[5-[[4-[(4-cyano-1-hydroxy-7-methoxy-3-methylpyrido[1,2-a]benzimidazol-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-[[5-(hexanoylamino)-4-[(4-nitro-2-sulfophenyl)diazenyl]-2-(3-sulfopropylsulfanyl)phenyl]diazenyl]-4-(3-sulfopropylsulfanyl)anilino]-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]naphthalene-1,3-disulfonic acid is sourced from PubChem (CID 140938935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).