dimethyl 2-[[4-[4-[4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-6-(3-methoxysulfonylpropyl)-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate

C55H48N14O15S6 — CID 159121426

About dimethyl 2-[[4-[4-[4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-6-(3-methoxysulfonylpropyl)-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate

dimethyl 2-[[4-[4-[4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-6-(3-methoxysulfonylpropyl)-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate (PubChem CID 159121426) has the molecular formula C55H48N14O15S6 and a molecular weight of 1337.47 g/mol. Its IUPAC name is dimethyl 2-[[4-[4-[4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-6-(3-methoxysulfonylpropyl)-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate.

Molecular Properties

• Compound Name: dimethyl 2-[[4-[4-[4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-6-(3-methoxysulfonylpropyl)-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate
• PubChem CID: 159121426
• Molecular Formula: C55H48N14O15S6
• Molecular Weight: 1337.47 g/mol
• Exact Mass: 1336.17
• IUPAC Name: dimethyl 2-[[4-[4-[4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-6-(3-methoxysulfonylpropyl)-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate
• SMILES: COS(=O)(=O)CCCc1nc(Cc2cc(S(=O)(=O)OC)ccc2S(=O)(=O)OC)nc(Nc2ccc(-c3c(/N=N/c4ccccc4C#N)sc(/N=N/c4c(Nc5ccc(S(=O)(=O)OC)cc5)nc(Nc5ccc(S(=O)(=O)OC)cc5)c(C#N)c4C)c3C#N)cc2)n1
• InChI: InChI=1S/C55H48N14O15S6/c1-33-43(31-57)51(59-37-17-21-40(22-18-37)87(72,73)81-3)65-52(60-38-19-23-41(24-20-38)88(74,75)82-4)50(33)67-68-53-44(32-58)49(54(85-53)69-66-45-11-8-7-10-35(45)30-56)34-13-15-39(16-14-34)61-55-63-47(12-9-27-86(70,71)80-2)62-48(64-55)29-36-28-42(89(76,77)83-5)25-26-46(36)90(78,79)84-6/h7-8,10-11,13-26,28H,9,12,27,29H2,1-6H3,(H2,59,60,65)(H,61,62,63,64)/b68-67+,69-66+
• InChIKey: GWYBVRWLMIWZDR-RDBOQYCXSA-N
• XLogP: 9.82
• TPSA: 425.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 30
• Rotatable Bonds: 26
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1337.47
LogP ≤ 5	9.82
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_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[4-[4-[4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-6-(3-methoxysulfonylpropyl)-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate?

The IUPAC name of dimethyl 2-[[4-[4-[4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-6-(3-methoxysulfonylpropyl)-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate (CID 159121426) is dimethyl 2-[[4-[4-[4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-6-(3-methoxysulfonylpropyl)-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate.

What is the SMILES notation for dimethyl 2-[[4-[4-[4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-6-(3-methoxysulfonylpropyl)-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate?

The canonical SMILES for dimethyl 2-[[4-[4-[4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-6-(3-methoxysulfonylpropyl)-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate is COS(=O)(=O)CCCc1nc(Cc2cc(S(=O)(=O)OC)ccc2S(=O)(=O)OC)nc(Nc2ccc(-c3c(/N=N/c4ccccc4C#N)sc(/N=N/c4c(Nc5ccc(S(=O)(=O)OC)cc5)nc(Nc5ccc(S(=O)(=O)OC)cc5)c(C#N)c4C)c3C#N)cc2)n1.

What is the InChIKey of dimethyl 2-[[4-[4-[4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-6-(3-methoxysulfonylpropyl)-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate?

The InChIKey is GWYBVRWLMIWZDR-RDBOQYCXSA-N. The full InChI is InChI=1S/C55H48N14O15S6/c1-33-43(31-57)51(59-37-17-21-40(22-18-37)87(72,73)81-3)65-52(60-38-19-23-41(24-20-38)88(74,75)82-4)50(33)67-68-53-44(32-58)49(54(85-53)69-66-45-11-8-7-10-35(45)30-56)34-13-15-39(16-14-34)61-55-63-47(12-9-27-86(70,71)80-2)62-48(64-55)29-36-28-42(89(76,77)83-5)25-26-46(36)90(78,79)84-6/h7-8,10-11,13-26,28H,9,12,27,29H2,1-6H3,(H2,59,60,65)(H,61,62,63,64)/b68-67+,69-66+.

What are the key properties of dimethyl 2-[[4-[4-[4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-6-(3-methoxysulfonylpropyl)-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate?

dimethyl 2-[[4-[4-[4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-6-(3-methoxysulfonylpropyl)-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate has a molecular weight of 1337.47 g/mol, XLogP of 9.82, 26 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 2-[[4-[4-[4-cyano-5-[[5-cyano-2,6-bis(4-methoxysulfonylanilino)-4-methyl-3-pyridinyl]diazenyl]-2-[(2-cyanophenyl)diazenyl]thiophen-3-yl]anilino]-6-(3-methoxysulfonylpropyl)-1,3,5-triazin-2-yl]methyl]benzene-1,4-disulfonate is sourced from PubChem (CID 159121426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).