ethyl-[4-[[4-[ethyl-[(3-methoxysulfonylphenyl)methyl]amino]phenyl]-(2-methoxysulfonylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-methoxysulfonylphenyl)methyl]azanium

C40H43N2O9S3+ — CID 170063723

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

ethyl-[4-[[4-[ethyl-[(3-methoxysulfonylphenyl)methyl]amino]phenyl]-(2-methoxysulfonylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-methoxysulfonylphenyl)methyl]azanium (PubChem CID 170063723) has the molecular formula C40H43N2O9S3+ and a molecular weight of 791.99 g/mol. Its IUPAC name is ethyl-[4-[[4-[ethyl-[(3-methoxysulfonylphenyl)methyl]amino]phenyl]-(2-methoxysulfonylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-methoxysulfonylphenyl)methyl]azanium.

Molecular Properties

• Compound Name: ethyl-[4-[[4-[ethyl-[(3-methoxysulfonylphenyl)methyl]amino]phenyl]-(2-methoxysulfonylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-methoxysulfonylphenyl)methyl]azanium
• PubChem CID: 170063723
• Molecular Formula: C40H43N2O9S3+
• Molecular Weight: 791.99 g/mol
• Exact Mass: 791.21
• IUPAC Name: ethyl-[4-[[4-[ethyl-[(3-methoxysulfonylphenyl)methyl]amino]phenyl]-(2-methoxysulfonylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-methoxysulfonylphenyl)methyl]azanium
• SMILES: CCN(Cc1cccc(S(=O)(=O)OC)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)OC)c3)C=C2)c2ccccc2S(=O)(=O)OC)cc1
• InChI: InChI=1S/C40H43N2O9S3/c1-6-41(28-30-12-10-14-36(26-30)52(43,44)49-3)34-22-18-32(19-23-34)40(38-16-8-9-17-39(38)54(47,48)51-5)33-20-24-35(25-21-33)42(7-2)29-31-13-11-15-37(27-31)53(45,46)50-4/h8-27H,6-7,28-29H2,1-5H3/q+1
• InChIKey: QZTYLBPZPIOYRO-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 136.36 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.99
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl-[4-[[4-[ethyl-[(3-methoxysulfonylphenyl)methyl]amino]phenyl]-(2-methoxysulfonylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-methoxysulfonylphenyl)methyl]azanium (CID 170063723) is ethyl-[4-[[4-[ethyl-[(3-methoxysulfonylphenyl)methyl]amino]phenyl]-(2-methoxysulfonylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-methoxysulfonylphenyl)methyl]azanium.

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

The canonical SMILES for ethyl-[4-[[4-[ethyl-[(3-methoxysulfonylphenyl)methyl]amino]phenyl]-(2-methoxysulfonylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-methoxysulfonylphenyl)methyl]azanium is CCN(Cc1cccc(S(=O)(=O)OC)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)OC)c3)C=C2)c2ccccc2S(=O)(=O)OC)cc1.

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

The InChIKey is QZTYLBPZPIOYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N2O9S3/c1-6-41(28-30-12-10-14-36(26-30)52(43,44)49-3)34-22-18-32(19-23-34)40(38-16-8-9-17-39(38)54(47,48)51-5)33-20-24-35(25-21-33)42(7-2)29-31-13-11-15-37(27-31)53(45,46)50-4/h8-27H,6-7,28-29H2,1-5H3/q+1.

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

ethyl-[4-[[4-[ethyl-[(3-methoxysulfonylphenyl)methyl]amino]phenyl]-(2-methoxysulfonylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-methoxysulfonylphenyl)methyl]azanium has a molecular weight of 791.99 g/mol, XLogP of 6.32, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl-[4-[[4-[ethyl-[(3-methoxysulfonylphenyl)methyl]amino]phenyl]-(2-methoxysulfonylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-[(3-methoxysulfonylphenyl)methyl]azanium is sourced from PubChem (CID 170063723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).