5-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-2-[(3-isocyano-5-sulfothiophen-2-yl)diazenyl]-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-4-cyanothiophene-2-sulfonic acid

C39H46N14O10S4 — CID 123986238

About 5-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-2-[(3-isocyano-5-sulfothiophen-2-yl)diazenyl]-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-4-cyanothiophene-2-sulfonic acid

5-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-2-[(3-isocyano-5-sulfothiophen-2-yl)diazenyl]-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-4-cyanothiophene-2-sulfonic acid (PubChem CID 123986238) has the molecular formula C39H46N14O10S4 and a molecular weight of 999.15 g/mol. Its IUPAC name is 5-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-2-[(3-isocyano-5-sulfothiophen-2-yl)diazenyl]-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-4-cyanothiophene-2-sulfonic acid.

Molecular Properties

• Compound Name: 5-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-2-[(3-isocyano-5-sulfothiophen-2-yl)diazenyl]-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-4-cyanothiophene-2-sulfonic acid
• PubChem CID: 123986238
• Molecular Formula: C39H46N14O10S4
• Molecular Weight: 999.15 g/mol
• Exact Mass: 998.24
• IUPAC Name: 5-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-2-[(3-isocyano-5-sulfothiophen-2-yl)diazenyl]-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-4-cyanothiophene-2-sulfonic acid
• SMILES: [C-]#[N+]c1cc(S(=O)(=O)O)sc1/N=N/c1cc(OC)c(N(CC)CC)cc1Nc1nc(Nc2cc(N(CC)CC)c(OC)cc2/N=N/c2sc(S(=O)(=O)O)cc2C#N)nc(N(CCO)CCO)n1
• InChI: InChI=1S/C39H46N14O10S4/c1-8-51(9-2)29-17-24(26(19-31(29)62-6)47-49-35-23(22-40)16-33(64-35)66(56,57)58)42-37-44-38(46-39(45-37)53(12-14-54)13-15-55)43-25-18-30(52(10-3)11-4)32(63-7)20-27(25)48-50-36-28(41-5)21-34(65-36)67(59,60)61/h16-21,54-55H,8-15H2,1-4,6-7H3,(H,56,57,58)(H,59,60,61)(H2,42,43,44,45,46)/b49-47+,50-48+
• InChIKey: SNXVTGXVEUCCDY-RYZURTRPSA-N
• XLogP: 7.73
• TPSA: 317.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 23
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	999.15
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 5-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-2-[(3-isocyano-5-sulfothiophen-2-yl)diazenyl]-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-4-cyanothiophene-2-sulfonic acid?

The IUPAC name of 5-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-2-[(3-isocyano-5-sulfothiophen-2-yl)diazenyl]-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-4-cyanothiophene-2-sulfonic acid (CID 123986238) is 5-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-2-[(3-isocyano-5-sulfothiophen-2-yl)diazenyl]-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-4-cyanothiophene-2-sulfonic acid.

What is the SMILES notation for 5-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-2-[(3-isocyano-5-sulfothiophen-2-yl)diazenyl]-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-4-cyanothiophene-2-sulfonic acid?

The canonical SMILES for 5-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-2-[(3-isocyano-5-sulfothiophen-2-yl)diazenyl]-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-4-cyanothiophene-2-sulfonic acid is [C-]#[N+]c1cc(S(=O)(=O)O)sc1/N=N/c1cc(OC)c(N(CC)CC)cc1Nc1nc(Nc2cc(N(CC)CC)c(OC)cc2/N=N/c2sc(S(=O)(=O)O)cc2C#N)nc(N(CCO)CCO)n1.

What is the InChIKey of 5-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-2-[(3-isocyano-5-sulfothiophen-2-yl)diazenyl]-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-4-cyanothiophene-2-sulfonic acid?

The InChIKey is SNXVTGXVEUCCDY-RYZURTRPSA-N. The full InChI is InChI=1S/C39H46N14O10S4/c1-8-51(9-2)29-17-24(26(19-31(29)62-6)47-49-35-23(22-40)16-33(64-35)66(56,57)58)42-37-44-38(46-39(45-37)53(12-14-54)13-15-55)43-25-18-30(52(10-3)11-4)32(63-7)20-27(25)48-50-36-28(41-5)21-34(65-36)67(59,60)61/h16-21,54-55H,8-15H2,1-4,6-7H3,(H,56,57,58)(H,59,60,61)(H2,42,43,44,45,46)/b49-47+,50-48+.

What are the key properties of 5-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-2-[(3-isocyano-5-sulfothiophen-2-yl)diazenyl]-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-4-cyanothiophene-2-sulfonic acid?

5-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-2-[(3-isocyano-5-sulfothiophen-2-yl)diazenyl]-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-4-cyanothiophene-2-sulfonic acid has a molecular weight of 999.15 g/mol, XLogP of 7.73, 23 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[[4-[bis(2-hydroxyethyl)amino]-6-[5-(diethylamino)-2-[(3-isocyano-5-sulfothiophen-2-yl)diazenyl]-4-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-4-cyanothiophene-2-sulfonic acid is sourced from PubChem (CID 123986238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).