2-[cyclohexa-2,5-dien-1-ylidene-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfonic acid

C28H27NO7S2 — CID 175844711

About 2-[cyclohexa-2,5-dien-1-ylidene-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfonic acid

2-[cyclohexa-2,5-dien-1-ylidene-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfonic acid (PubChem CID 175844711) has the molecular formula C28H27NO7S2 and a molecular weight of 553.66 g/mol. Its IUPAC name is 2-[cyclohexa-2,5-dien-1-ylidene-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfonic acid.

Molecular Properties

• Compound Name: 2-[cyclohexa-2,5-dien-1-ylidene-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfonic acid
• PubChem CID: 175844711
• Molecular Formula: C28H27NO7S2
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.12
• IUPAC Name: 2-[cyclohexa-2,5-dien-1-ylidene-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfonic acid
• SMILES: CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CCC=C2)c2ccc(O)cc2S(=O)(=O)O)cc1
• InChI: InChI=1S/C28H27NO7S2/c1-2-29(19-20-7-6-10-25(17-20)37(31,32)33)23-13-11-22(12-14-23)28(21-8-4-3-5-9-21)26-16-15-24(30)18-27(26)38(34,35)36/h4-18,30H,2-3,19H2,1H3,(H,31,32,33)(H,34,35,36)
• InChIKey: XXCHUQVKOXSTIM-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 132.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexa-2,5-dien-1-ylidene-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfonic acid?

The IUPAC name of 2-[cyclohexa-2,5-dien-1-ylidene-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfonic acid (CID 175844711) is 2-[cyclohexa-2,5-dien-1-ylidene-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfonic acid.

What is the SMILES notation for 2-[cyclohexa-2,5-dien-1-ylidene-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfonic acid?

The canonical SMILES for 2-[cyclohexa-2,5-dien-1-ylidene-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfonic acid is CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CCC=C2)c2ccc(O)cc2S(=O)(=O)O)cc1.

What is the InChIKey of 2-[cyclohexa-2,5-dien-1-ylidene-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfonic acid?

The InChIKey is XXCHUQVKOXSTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO7S2/c1-2-29(19-20-7-6-10-25(17-20)37(31,32)33)23-13-11-22(12-14-23)28(21-8-4-3-5-9-21)26-16-15-24(30)18-27(26)38(34,35)36/h4-18,30H,2-3,19H2,1H3,(H,31,32,33)(H,34,35,36).

What are the key properties of 2-[cyclohexa-2,5-dien-1-ylidene-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfonic acid?

2-[cyclohexa-2,5-dien-1-ylidene-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfonic acid has a molecular weight of 553.66 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclohexa-2,5-dien-1-ylidene-[4-[ethyl-[(3-sulfophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfonic acid is sourced from PubChem (CID 175844711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).