ethyl-[4-[[4-(N-ethyl-3-sulfoanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium

C36H35N2O9S3+ — CID 14454823

About ethyl-[4-[[4-(N-ethyl-3-sulfoanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium

ethyl-[4-[[4-(N-ethyl-3-sulfoanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium (PubChem CID 14454823) has the molecular formula C36H35N2O9S3+ and a molecular weight of 735.88 g/mol. Its IUPAC name is ethyl-[4-[[4-(N-ethyl-3-sulfoanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium.

Molecular Properties

• Compound Name: ethyl-[4-[[4-(N-ethyl-3-sulfoanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium
• PubChem CID: 14454823
• Molecular Formula: C36H35N2O9S3+
• Molecular Weight: 735.88 g/mol
• Exact Mass: 735.15
• IUPAC Name: ethyl-[4-[[4-(N-ethyl-3-sulfoanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium
• SMILES: CCN(c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1)c1cccc(S(=O)(=O)O)c1
• InChI: InChI=1S/C36H34N2O9S3/c1-3-37(25-26-9-7-11-32(23-26)48(39,40)41)29-19-15-27(16-20-29)36(34-13-5-6-14-35(34)50(45,46)47)28-17-21-30(22-18-28)38(4-2)31-10-8-12-33(24-31)49(42,43)44/h5-24H,3-4,25H2,1-2H3,(H2-,39,40,41,42,43,44,45,46,47)/p+1
• InChIKey: JULBXXALJTWESP-UHFFFAOYSA-O
• XLogP: 6.19
• TPSA: 169.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.88
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 ethyl-[4-[[4-(N-ethyl-3-sulfoanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium?

The IUPAC name of ethyl-[4-[[4-(N-ethyl-3-sulfoanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium (CID 14454823) is ethyl-[4-[[4-(N-ethyl-3-sulfoanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium.

What is the SMILES notation for ethyl-[4-[[4-(N-ethyl-3-sulfoanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium?

The canonical SMILES for ethyl-[4-[[4-(N-ethyl-3-sulfoanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium is CCN(c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1)c1cccc(S(=O)(=O)O)c1.

What is the InChIKey of ethyl-[4-[[4-(N-ethyl-3-sulfoanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium?

The InChIKey is JULBXXALJTWESP-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H34N2O9S3/c1-3-37(25-26-9-7-11-32(23-26)48(39,40)41)29-19-15-27(16-20-29)36(34-13-5-6-14-35(34)50(45,46)47)28-17-21-30(22-18-28)38(4-2)31-10-8-12-33(24-31)49(42,43)44/h5-24H,3-4,25H2,1-2H3,(H2-,39,40,41,42,43,44,45,46,47)/p+1.

What are the key properties of ethyl-[4-[[4-(N-ethyl-3-sulfoanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium?

ethyl-[4-[[4-(N-ethyl-3-sulfoanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium has a molecular weight of 735.88 g/mol, XLogP of 6.19, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl-[4-[[4-(N-ethyl-3-sulfoanilino)phenyl]-(2-sulfophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-sulfophenyl)methyl]azanium is sourced from PubChem (CID 14454823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).