2-[[8-[[4-amino-6-(carboxymethylamino)-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]benzoic acid;2-methylbutane

C27H30N8O11S2 — CID 142166382

About 2-[[8-[[4-amino-6-(carboxymethylamino)-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]benzoic acid;2-methylbutane

2-[[8-[[4-amino-6-(carboxymethylamino)-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]benzoic acid;2-methylbutane (PubChem CID 142166382) has the molecular formula C27H30N8O11S2 and a molecular weight of 706.72 g/mol. Its IUPAC name is 2-[[8-[[4-amino-6-(carboxymethylamino)-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]benzoic acid;2-methylbutane.

Molecular Properties

• Compound Name: 2-[[8-[[4-amino-6-(carboxymethylamino)-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]benzoic acid;2-methylbutane
• PubChem CID: 142166382
• Molecular Formula: C27H30N8O11S2
• Molecular Weight: 706.72 g/mol
• Exact Mass: 706.15
• IUPAC Name: 2-[[8-[[4-amino-6-(carboxymethylamino)-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]benzoic acid;2-methylbutane
• SMILES: CCC(C)C.Nc1nc(NCC(=O)O)nc(Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccccc4C(=O)O)c(O)c23)n1
• InChI: InChI=1S/C22H18N8O11S2.C5H12/c23-20-26-21(24-8-15(31)32)28-22(27-20)25-13-7-10(42(36,37)38)5-9-6-14(43(39,40)41)17(18(33)16(9)13)30-29-12-4-2-1-3-11(12)19(34)35;1-4-5(2)3/h1-7,33H,8H2,(H,31,32)(H,34,35)(H,36,37,38)(H,39,40,41)(H4,23,24,25,26,27,28);5H,4H2,1-3H3/b30-29+
• InChIKey: IQLHMZVXTCUHKE-BXGDTPBJSA-N
• XLogP: 4.21
• TPSA: 317.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.72
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', '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 2-[[8-[[4-amino-6-(carboxymethylamino)-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]benzoic acid;2-methylbutane?

The IUPAC name of 2-[[8-[[4-amino-6-(carboxymethylamino)-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]benzoic acid;2-methylbutane (CID 142166382) is 2-[[8-[[4-amino-6-(carboxymethylamino)-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]benzoic acid;2-methylbutane.

What is the SMILES notation for 2-[[8-[[4-amino-6-(carboxymethylamino)-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]benzoic acid;2-methylbutane?

The canonical SMILES for 2-[[8-[[4-amino-6-(carboxymethylamino)-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]benzoic acid;2-methylbutane is CCC(C)C.Nc1nc(NCC(=O)O)nc(Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccccc4C(=O)O)c(O)c23)n1.

What is the InChIKey of 2-[[8-[[4-amino-6-(carboxymethylamino)-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]benzoic acid;2-methylbutane?

The InChIKey is IQLHMZVXTCUHKE-BXGDTPBJSA-N. The full InChI is InChI=1S/C22H18N8O11S2.C5H12/c23-20-26-21(24-8-15(31)32)28-22(27-20)25-13-7-10(42(36,37)38)5-9-6-14(43(39,40)41)17(18(33)16(9)13)30-29-12-4-2-1-3-11(12)19(34)35;1-4-5(2)3/h1-7,33H,8H2,(H,31,32)(H,34,35)(H,36,37,38)(H,39,40,41)(H4,23,24,25,26,27,28);5H,4H2,1-3H3/b30-29+;.

What are the key properties of 2-[[8-[[4-amino-6-(carboxymethylamino)-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]benzoic acid;2-methylbutane?

2-[[8-[[4-amino-6-(carboxymethylamino)-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]benzoic acid;2-methylbutane has a molecular weight of 706.72 g/mol, XLogP of 4.21, 11 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-[[4-amino-6-(carboxymethylamino)-1,3,5-triazin-2-yl]amino]-1-hydroxy-3,6-disulfonaphthalen-2-yl]diazenyl]benzoic acid;2-methylbutane is sourced from PubChem (CID 142166382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).