2-[[4-[phenyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(N-propylanilino)phenyl]methyl]benzenesulfonate

C37H36N2O3S — CID 162457938

About 2-[[4-[phenyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(N-propylanilino)phenyl]methyl]benzenesulfonate

2-[[4-[phenyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(N-propylanilino)phenyl]methyl]benzenesulfonate (PubChem CID 162457938) has the molecular formula C37H36N2O3S and a molecular weight of 588.77 g/mol. Its IUPAC name is 2-[[4-[phenyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(N-propylanilino)phenyl]methyl]benzenesulfonate.

Molecular Properties

• Compound Name: 2-[[4-[phenyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(N-propylanilino)phenyl]methyl]benzenesulfonate
• PubChem CID: 162457938
• Molecular Formula: C37H36N2O3S
• Molecular Weight: 588.77 g/mol
• Exact Mass: 588.24
• IUPAC Name: 2-[[4-[phenyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(N-propylanilino)phenyl]methyl]benzenesulfonate
• SMILES: CCCN(c1ccccc1)c1ccc(C(=C2C=CC(=[N+](CCC)c3ccccc3)C=C2)c2ccccc2S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C37H36N2O3S/c1-3-27-38(31-13-7-5-8-14-31)33-23-19-29(20-24-33)37(35-17-11-12-18-36(35)43(40,41)42)30-21-25-34(26-22-30)39(28-4-2)32-15-9-6-10-16-32/h5-26H,3-4,27-28H2,1-2H3
• InChIKey: JFIVKUYUDMASOJ-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 63.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.77
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 2-[[4-[phenyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(N-propylanilino)phenyl]methyl]benzenesulfonate?

The IUPAC name of 2-[[4-[phenyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(N-propylanilino)phenyl]methyl]benzenesulfonate (CID 162457938) is 2-[[4-[phenyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(N-propylanilino)phenyl]methyl]benzenesulfonate.

What is the SMILES notation for 2-[[4-[phenyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(N-propylanilino)phenyl]methyl]benzenesulfonate?

The canonical SMILES for 2-[[4-[phenyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(N-propylanilino)phenyl]methyl]benzenesulfonate is CCCN(c1ccccc1)c1ccc(C(=C2C=CC(=[N+](CCC)c3ccccc3)C=C2)c2ccccc2S(=O)(=O)[O-])cc1.

What is the InChIKey of 2-[[4-[phenyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(N-propylanilino)phenyl]methyl]benzenesulfonate?

The InChIKey is JFIVKUYUDMASOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N2O3S/c1-3-27-38(31-13-7-5-8-14-31)33-23-19-29(20-24-33)37(35-17-11-12-18-36(35)43(40,41)42)30-21-25-34(26-22-30)39(28-4-2)32-15-9-6-10-16-32/h5-26H,3-4,27-28H2,1-2H3.

What are the key properties of 2-[[4-[phenyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(N-propylanilino)phenyl]methyl]benzenesulfonate?

2-[[4-[phenyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(N-propylanilino)phenyl]methyl]benzenesulfonate has a molecular weight of 588.77 g/mol, XLogP of 8.26, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[phenyl(propyl)azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(N-propylanilino)phenyl]methyl]benzenesulfonate is sourced from PubChem (CID 162457938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).