[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium

C27H33N2O7S+ — CID 59722344

About [4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium

[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium (PubChem CID 59722344) has the molecular formula C27H33N2O7S+ and a molecular weight of 529.64 g/mol. Its IUPAC name is [4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium.

Molecular Properties

• Compound Name: [4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium
• PubChem CID: 59722344
• Molecular Formula: C27H33N2O7S+
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.20
• IUPAC Name: [4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium
• SMILES: O=S(=O)(O)c1ccccc1C(=C1C=CC(=[N+](CCO)CCO)C=C1)c1ccc(N(CCO)CCO)cc1
• InChI: InChI=1S/C27H32N2O7S/c30-17-13-28(14-18-31)23-9-5-21(6-10-23)27(25-3-1-2-4-26(25)37(34,35)36)22-7-11-24(12-8-22)29(15-19-32)16-20-33/h1-12,30-33H,13-20H2/p+1
• InChIKey: JPKFDHUWKIVXLK-UHFFFAOYSA-O
• XLogP: 1.09
• TPSA: 141.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium?

The IUPAC name of [4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium (CID 59722344) is [4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium.

What is the SMILES notation for [4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium?

The canonical SMILES for [4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium is O=S(=O)(O)c1ccccc1C(=C1C=CC(=[N+](CCO)CCO)C=C1)c1ccc(N(CCO)CCO)cc1.

What is the InChIKey of [4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium?

The InChIKey is JPKFDHUWKIVXLK-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H32N2O7S/c30-17-13-28(14-18-31)23-9-5-21(6-10-23)27(25-3-1-2-4-26(25)37(34,35)36)22-7-11-24(12-8-22)29(15-19-32)16-20-33/h1-12,30-33H,13-20H2/p+1.

What are the key properties of [4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium?

[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium has a molecular weight of 529.64 g/mol, XLogP of 1.09, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[bis(2-hydroxyethyl)amino]phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium is sourced from PubChem (CID 59722344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).