4-hydroxy-1-methyl-5-[[4-(2-prop-2-enoyloxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[(1-sulfonaphthalen-2-yl)diazenyl]-1,8a-dihydronaphthalene-2,7-disulfonic acid

C35H32N8O15S4 — CID 139298121

About 4-hydroxy-1-methyl-5-[[4-(2-prop-2-enoyloxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[(1-sulfonaphthalen-2-yl)diazenyl]-1,8a-dihydronaphthalene-2,7-disulfonic acid

4-hydroxy-1-methyl-5-[[4-(2-prop-2-enoyloxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[(1-sulfonaphthalen-2-yl)diazenyl]-1,8a-dihydronaphthalene-2,7-disulfonic acid (PubChem CID 139298121) has the molecular formula C35H32N8O15S4 and a molecular weight of 932.95 g/mol. Its IUPAC name is 4-hydroxy-1-methyl-5-[[4-(2-prop-2-enoyloxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[(1-sulfonaphthalen-2-yl)diazenyl]-1,8a-dihydronaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 4-hydroxy-1-methyl-5-[[4-(2-prop-2-enoyloxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[(1-sulfonaphthalen-2-yl)diazenyl]-1,8a-dihydronaphthalene-2,7-disulfonic acid
• PubChem CID: 139298121
• Molecular Formula: C35H32N8O15S4
• Molecular Weight: 932.95 g/mol
• Exact Mass: 932.09
• IUPAC Name: 4-hydroxy-1-methyl-5-[[4-(2-prop-2-enoyloxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[(1-sulfonaphthalen-2-yl)diazenyl]-1,8a-dihydronaphthalene-2,7-disulfonic acid
• SMILES: C=CC(=O)OCCNc1nc(NC2=CC(S(=O)(=O)O)=CC3C2=C(O)C(/N=N/c2ccc4ccccc4c2S(=O)(=O)O)=C(S(=O)(=O)O)C3C)nc(Nc2ccc(S(=O)(=O)O)cc2)n1
• InChI: InChI=1S/C35H32N8O15S4/c1-3-27(44)58-15-14-36-33-39-34(37-20-9-11-21(12-10-20)59(46,47)48)41-35(40-33)38-26-17-22(60(49,50)51)16-24-18(2)31(61(52,53)54)29(30(45)28(24)26)43-42-25-13-8-19-6-4-5-7-23(19)32(25)62(55,56)57/h3-13,16-18,24,45H,1,14-15H2,2H3,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H3,36,37,38,39,40,41)/b43-42+
• InChIKey: WWQPRZOSKXQURK-HBSCQBRPSA-N
• XLogP: 4.45
• TPSA: 363.49 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.95
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-methyl-5-[[4-(2-prop-2-enoyloxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[(1-sulfonaphthalen-2-yl)diazenyl]-1,8a-dihydronaphthalene-2,7-disulfonic acid?

The IUPAC name of 4-hydroxy-1-methyl-5-[[4-(2-prop-2-enoyloxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[(1-sulfonaphthalen-2-yl)diazenyl]-1,8a-dihydronaphthalene-2,7-disulfonic acid (CID 139298121) is 4-hydroxy-1-methyl-5-[[4-(2-prop-2-enoyloxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[(1-sulfonaphthalen-2-yl)diazenyl]-1,8a-dihydronaphthalene-2,7-disulfonic acid.

What is the SMILES notation for 4-hydroxy-1-methyl-5-[[4-(2-prop-2-enoyloxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[(1-sulfonaphthalen-2-yl)diazenyl]-1,8a-dihydronaphthalene-2,7-disulfonic acid?

The canonical SMILES for 4-hydroxy-1-methyl-5-[[4-(2-prop-2-enoyloxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[(1-sulfonaphthalen-2-yl)diazenyl]-1,8a-dihydronaphthalene-2,7-disulfonic acid is C=CC(=O)OCCNc1nc(NC2=CC(S(=O)(=O)O)=CC3C2=C(O)C(/N=N/c2ccc4ccccc4c2S(=O)(=O)O)=C(S(=O)(=O)O)C3C)nc(Nc2ccc(S(=O)(=O)O)cc2)n1.

What is the InChIKey of 4-hydroxy-1-methyl-5-[[4-(2-prop-2-enoyloxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[(1-sulfonaphthalen-2-yl)diazenyl]-1,8a-dihydronaphthalene-2,7-disulfonic acid?

The InChIKey is WWQPRZOSKXQURK-HBSCQBRPSA-N. The full InChI is InChI=1S/C35H32N8O15S4/c1-3-27(44)58-15-14-36-33-39-34(37-20-9-11-21(12-10-20)59(46,47)48)41-35(40-33)38-26-17-22(60(49,50)51)16-24-18(2)31(61(52,53)54)29(30(45)28(24)26)43-42-25-13-8-19-6-4-5-7-23(19)32(25)62(55,56)57/h3-13,16-18,24,45H,1,14-15H2,2H3,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H3,36,37,38,39,40,41)/b43-42+.

What are the key properties of 4-hydroxy-1-methyl-5-[[4-(2-prop-2-enoyloxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[(1-sulfonaphthalen-2-yl)diazenyl]-1,8a-dihydronaphthalene-2,7-disulfonic acid?

4-hydroxy-1-methyl-5-[[4-(2-prop-2-enoyloxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[(1-sulfonaphthalen-2-yl)diazenyl]-1,8a-dihydronaphthalene-2,7-disulfonic acid has a molecular weight of 932.95 g/mol, XLogP of 4.45, 15 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-1-methyl-5-[[4-(2-prop-2-enoyloxyethylamino)-6-(4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-[(1-sulfonaphthalen-2-yl)diazenyl]-1,8a-dihydronaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 139298121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).