4-amino-3,6-bis[[5-[[6-chloro-4-(2-hydroxyethylimino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid

C32H29Cl2N15O15S4 — CID 136722848

About 4-amino-3,6-bis[[5-[[6-chloro-4-(2-hydroxyethylimino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid

4-amino-3,6-bis[[5-[[6-chloro-4-(2-hydroxyethylimino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 136722848) has the molecular formula C32H29Cl2N15O15S4 and a molecular weight of 1062.85 g/mol. Its IUPAC name is 4-amino-3,6-bis[[5-[[6-chloro-4-(2-hydroxyethylimino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 4-amino-3,6-bis[[5-[[6-chloro-4-(2-hydroxyethylimino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
• PubChem CID: 136722848
• Molecular Formula: C32H29Cl2N15O15S4
• Molecular Weight: 1062.85 g/mol
• Exact Mass: 1061.02
• IUPAC Name: 4-amino-3,6-bis[[5-[[6-chloro-4-(2-hydroxyethylimino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
• SMILES: Nc1c(/N=N/c2cc(/N=c3/[nH]c(Cl)n/c(=N\CCO)[nH]3)ccc2S(=O)(=O)O)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3cc(/N=c4/[nH]c(Cl)n/c(=N\CCO)[nH]4)ccc3S(=O)(=O)O)c(O)c12
• InChI: InChI=1S/C32H29Cl2N15O15S4/c33-27-40-29(36-5-7-50)44-31(42-27)38-14-1-3-18(65(53,54)55)16(11-14)46-48-24-20(67(59,60)61)9-13-10-21(68(62,63)64)25(26(52)22(13)23(24)35)49-47-17-12-15(2-4-19(17)66(56,57)58)39-32-43-28(34)41-30(45-32)37-6-8-51/h1-4,9-12,50-52H,5-8,35H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H2,36,38,40,42,44)(H2,37,39,41,43,45)/b48-46+,49-47+
• InChIKey: MZSDYNMXJOKVLO-ROHDNENLSA-N
• XLogP: 1.61
• TPSA: 492.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1062.85
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 4-amino-3,6-bis[[5-[[6-chloro-4-(2-hydroxyethylimino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?

The IUPAC name of 4-amino-3,6-bis[[5-[[6-chloro-4-(2-hydroxyethylimino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid (CID 136722848) is 4-amino-3,6-bis[[5-[[6-chloro-4-(2-hydroxyethylimino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid.

What is the SMILES notation for 4-amino-3,6-bis[[5-[[6-chloro-4-(2-hydroxyethylimino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?

The canonical SMILES for 4-amino-3,6-bis[[5-[[6-chloro-4-(2-hydroxyethylimino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid is Nc1c(/N=N/c2cc(/N=c3/[nH]c(Cl)n/c(=N\CCO)[nH]3)ccc2S(=O)(=O)O)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(/N=N/c3cc(/N=c4/[nH]c(Cl)n/c(=N\CCO)[nH]4)ccc3S(=O)(=O)O)c(O)c12.

What is the InChIKey of 4-amino-3,6-bis[[5-[[6-chloro-4-(2-hydroxyethylimino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?

The InChIKey is MZSDYNMXJOKVLO-ROHDNENLSA-N. The full InChI is InChI=1S/C32H29Cl2N15O15S4/c33-27-40-29(36-5-7-50)44-31(42-27)38-14-1-3-18(65(53,54)55)16(11-14)46-48-24-20(67(59,60)61)9-13-10-21(68(62,63)64)25(26(52)22(13)23(24)35)49-47-17-12-15(2-4-19(17)66(56,57)58)39-32-43-28(34)41-30(45-32)37-6-8-51/h1-4,9-12,50-52H,5-8,35H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H2,36,38,40,42,44)(H2,37,39,41,43,45)/b48-46+,49-47+.

What are the key properties of 4-amino-3,6-bis[[5-[[6-chloro-4-(2-hydroxyethylimino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?

4-amino-3,6-bis[[5-[[6-chloro-4-(2-hydroxyethylimino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 1062.85 g/mol, XLogP of 1.61, 14 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3,6-bis[[5-[[6-chloro-4-(2-hydroxyethylimino)-1H-1,3,5-triazin-2-ylidene]amino]-2-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136722848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).