2-[[4-[ethyl-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[ethyl-[(3-sulfinophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfinate

C38H38N2O5S2 — CID 89089385

About 2-[[4-[ethyl-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[ethyl-[(3-sulfinophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfinate

2-[[4-[ethyl-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[ethyl-[(3-sulfinophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfinate (PubChem CID 89089385) has the molecular formula C38H38N2O5S2 and a molecular weight of 666.87 g/mol. Its IUPAC name is 2-[[4-[ethyl-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[ethyl-[(3-sulfinophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfinate.

Molecular Properties

• Compound Name: 2-[[4-[ethyl-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[ethyl-[(3-sulfinophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfinate
• PubChem CID: 89089385
• Molecular Formula: C38H38N2O5S2
• Molecular Weight: 666.87 g/mol
• Exact Mass: 666.22
• IUPAC Name: 2-[[4-[ethyl-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[ethyl-[(3-sulfinophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfinate
• SMILES: CCN(Cc1cccc(S(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(C)c3)C=C2)c2ccc(O)cc2S(=O)[O-])cc1
• InChI: InChI=1S/C38H38N2O5S2/c1-4-39(25-28-9-6-8-27(3)22-28)32-16-12-30(13-17-32)38(36-21-20-34(41)24-37(36)47(44)45)31-14-18-33(19-15-31)40(5-2)26-29-10-7-11-35(23-29)46(42)43/h6-24H,4-5,25-26H2,1-3H3,(H2,42,43,44,45)
• InChIKey: RZALLHXNFBXEEY-UHFFFAOYSA-N
• XLogP: 7.15
• TPSA: 103.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.87
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[ethyl-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[ethyl-[(3-sulfinophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfinate?

The IUPAC name of 2-[[4-[ethyl-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[ethyl-[(3-sulfinophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfinate (CID 89089385) is 2-[[4-[ethyl-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[ethyl-[(3-sulfinophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfinate.

What is the SMILES notation for 2-[[4-[ethyl-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[ethyl-[(3-sulfinophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfinate?

The canonical SMILES for 2-[[4-[ethyl-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[ethyl-[(3-sulfinophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfinate is CCN(Cc1cccc(S(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(C)c3)C=C2)c2ccc(O)cc2S(=O)[O-])cc1.

What is the InChIKey of 2-[[4-[ethyl-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[ethyl-[(3-sulfinophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfinate?

The InChIKey is RZALLHXNFBXEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N2O5S2/c1-4-39(25-28-9-6-8-27(3)22-28)32-16-12-30(13-17-32)38(36-21-20-34(41)24-37(36)47(44)45)31-14-18-33(19-15-31)40(5-2)26-29-10-7-11-35(23-29)46(42)43/h6-24H,4-5,25-26H2,1-3H3,(H2,42,43,44,45).

What are the key properties of 2-[[4-[ethyl-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[ethyl-[(3-sulfinophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfinate?

2-[[4-[ethyl-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[ethyl-[(3-sulfinophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfinate has a molecular weight of 666.87 g/mol, XLogP of 7.15, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[ethyl-[(3-methylphenyl)methyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-[ethyl-[(3-sulfinophenyl)methyl]amino]phenyl]methyl]-5-hydroxybenzenesulfinate is sourced from PubChem (CID 89089385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).