2-amino-5-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid

C27H28N6O14S3 — CID 142060502

About 2-amino-5-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid

2-amino-5-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid (PubChem CID 142060502) has the molecular formula C27H28N6O14S3 and a molecular weight of 756.75 g/mol. Its IUPAC name is 2-amino-5-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid
• PubChem CID: 142060502
• Molecular Formula: C27H28N6O14S3
• Molecular Weight: 756.75 g/mol
• Exact Mass: 756.08
• IUPAC Name: 2-amino-5-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid
• SMILES: CNc1ccc2cc(S(=O)(=O)O)c(/N=N/c3cc(OCCO)c(/N=N/c4cc(S(=O)(=O)O)c(N)cc4S(=O)(=O)O)cc3OCCO)c(O)c2c1
• InChI: InChI=1S/C27H28N6O14S3/c1-29-15-3-2-14-8-25(50(43,44)45)26(27(36)16(14)9-15)33-31-19-12-21(46-6-4-34)18(11-22(19)47-7-5-35)30-32-20-13-23(48(37,38)39)17(28)10-24(20)49(40,41)42/h2-3,8-13,29,34-36H,4-7,28H2,1H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)/b32-30+,33-31+
• InChIKey: YCJFIKGCABGABW-RRPBDJRISA-N
• XLogP: 3.48
• TPSA: 329.75 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.75
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

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 2-amino-5-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid?

The IUPAC name of 2-amino-5-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid (CID 142060502) is 2-amino-5-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid.

What is the SMILES notation for 2-amino-5-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid?

The canonical SMILES for 2-amino-5-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid is CNc1ccc2cc(S(=O)(=O)O)c(/N=N/c3cc(OCCO)c(/N=N/c4cc(S(=O)(=O)O)c(N)cc4S(=O)(=O)O)cc3OCCO)c(O)c2c1.

What is the InChIKey of 2-amino-5-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid?

The InChIKey is YCJFIKGCABGABW-RRPBDJRISA-N. The full InChI is InChI=1S/C27H28N6O14S3/c1-29-15-3-2-14-8-25(50(43,44)45)26(27(36)16(14)9-15)33-31-19-12-21(46-6-4-34)18(11-22(19)47-7-5-35)30-32-20-13-23(48(37,38)39)17(28)10-24(20)49(40,41)42/h2-3,8-13,29,34-36H,4-7,28H2,1H3,(H,37,38,39)(H,40,41,42)(H,43,44,45)/b32-30+,33-31+.

What are the key properties of 2-amino-5-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid?

2-amino-5-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid has a molecular weight of 756.75 g/mol, XLogP of 3.48, 14 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid is sourced from PubChem (CID 142060502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).