3-amino-4-hydroxy-5-[[4-[[8-hydroxy-7-(naphthalen-1-yldiazenyl)-3,6-disulfonaphthalen-1-yl]amino]-6-[3-(sulfinoamino)anilino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid

C39H30N10O16S5 — CID 136608034

About 3-amino-4-hydroxy-5-[[4-[[8-hydroxy-7-(naphthalen-1-yldiazenyl)-3,6-disulfonaphthalen-1-yl]amino]-6-[3-(sulfinoamino)anilino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid

3-amino-4-hydroxy-5-[[4-[[8-hydroxy-7-(naphthalen-1-yldiazenyl)-3,6-disulfonaphthalen-1-yl]amino]-6-[3-(sulfinoamino)anilino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid (PubChem CID 136608034) has the molecular formula C39H30N10O16S5 and a molecular weight of 1055.06 g/mol. Its IUPAC name is 3-amino-4-hydroxy-5-[[4-[[8-hydroxy-7-(naphthalen-1-yldiazenyl)-3,6-disulfonaphthalen-1-yl]amino]-6-[3-(sulfinoamino)anilino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid.

Molecular Properties

• Compound Name: 3-amino-4-hydroxy-5-[[4-[[8-hydroxy-7-(naphthalen-1-yldiazenyl)-3,6-disulfonaphthalen-1-yl]amino]-6-[3-(sulfinoamino)anilino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid
• PubChem CID: 136608034
• Molecular Formula: C39H30N10O16S5
• Molecular Weight: 1055.06 g/mol
• Exact Mass: 1054.04
• IUPAC Name: 3-amino-4-hydroxy-5-[[4-[[8-hydroxy-7-(naphthalen-1-yldiazenyl)-3,6-disulfonaphthalen-1-yl]amino]-6-[3-(sulfinoamino)anilino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid
• SMILES: Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(Nc3nc(Nc4cccc(NS(=O)O)c4)nc(Nc4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(/N=N/c6cccc7ccccc67)c(O)c45)n3)c2c1O
• InChI: InChI=1S/C39H30N10O16S5/c40-33-29(69(60,61)62)13-19-11-23(67(54,55)56)16-27(31(19)35(33)50)42-38-44-37(41-21-7-4-8-22(15-21)49-66(52)53)45-39(46-38)43-28-17-24(68(57,58)59)12-20-14-30(70(63,64)65)34(36(51)32(20)28)48-47-26-10-3-6-18-5-1-2-9-25(18)26/h1-17,49-51H,40H2,(H,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H3,41,42,43,44,45,46)/b48-47+
• InChIKey: GGEMNOZKLGMKRJ-QJGAVIKSSA-N
• XLogP: 6.51
• TPSA: 432.77 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1055.06
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-hydroxy-5-[[4-[[8-hydroxy-7-(naphthalen-1-yldiazenyl)-3,6-disulfonaphthalen-1-yl]amino]-6-[3-(sulfinoamino)anilino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid?

The IUPAC name of 3-amino-4-hydroxy-5-[[4-[[8-hydroxy-7-(naphthalen-1-yldiazenyl)-3,6-disulfonaphthalen-1-yl]amino]-6-[3-(sulfinoamino)anilino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid (CID 136608034) is 3-amino-4-hydroxy-5-[[4-[[8-hydroxy-7-(naphthalen-1-yldiazenyl)-3,6-disulfonaphthalen-1-yl]amino]-6-[3-(sulfinoamino)anilino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid.

What is the SMILES notation for 3-amino-4-hydroxy-5-[[4-[[8-hydroxy-7-(naphthalen-1-yldiazenyl)-3,6-disulfonaphthalen-1-yl]amino]-6-[3-(sulfinoamino)anilino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid?

The canonical SMILES for 3-amino-4-hydroxy-5-[[4-[[8-hydroxy-7-(naphthalen-1-yldiazenyl)-3,6-disulfonaphthalen-1-yl]amino]-6-[3-(sulfinoamino)anilino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid is Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(Nc3nc(Nc4cccc(NS(=O)O)c4)nc(Nc4cc(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(/N=N/c6cccc7ccccc67)c(O)c45)n3)c2c1O.

What is the InChIKey of 3-amino-4-hydroxy-5-[[4-[[8-hydroxy-7-(naphthalen-1-yldiazenyl)-3,6-disulfonaphthalen-1-yl]amino]-6-[3-(sulfinoamino)anilino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid?

The InChIKey is GGEMNOZKLGMKRJ-QJGAVIKSSA-N. The full InChI is InChI=1S/C39H30N10O16S5/c40-33-29(69(60,61)62)13-19-11-23(67(54,55)56)16-27(31(19)35(33)50)42-38-44-37(41-21-7-4-8-22(15-21)49-66(52)53)45-39(46-38)43-28-17-24(68(57,58)59)12-20-14-30(70(63,64)65)34(36(51)32(20)28)48-47-26-10-3-6-18-5-1-2-9-25(18)26/h1-17,49-51H,40H2,(H,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H3,41,42,43,44,45,46)/b48-47+.

What are the key properties of 3-amino-4-hydroxy-5-[[4-[[8-hydroxy-7-(naphthalen-1-yldiazenyl)-3,6-disulfonaphthalen-1-yl]amino]-6-[3-(sulfinoamino)anilino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid?

3-amino-4-hydroxy-5-[[4-[[8-hydroxy-7-(naphthalen-1-yldiazenyl)-3,6-disulfonaphthalen-1-yl]amino]-6-[3-(sulfinoamino)anilino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid has a molecular weight of 1055.06 g/mol, XLogP of 6.51, 14 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-hydroxy-5-[[4-[[8-hydroxy-7-(naphthalen-1-yldiazenyl)-3,6-disulfonaphthalen-1-yl]amino]-6-[3-(sulfinoamino)anilino]-1,3,5-triazin-2-yl]amino]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 136608034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).