2-[2-[4-[(E)-[(E)-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]methylidenehydrazinylidene]methyl]phenoxy]ethoxy]ethyl 4-methylbenzenesulfonate

C31H37N3O7S — CID 162502732

About 2-[2-[4-[(E)-[(E)-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]methylidenehydrazinylidene]methyl]phenoxy]ethoxy]ethyl 4-methylbenzenesulfonate

2-[2-[4-[(E)-[(E)-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]methylidenehydrazinylidene]methyl]phenoxy]ethoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 162502732) has the molecular formula C31H37N3O7S and a molecular weight of 595.72 g/mol. Its IUPAC name is 2-[2-[4-[(E)-[(E)-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]methylidenehydrazinylidene]methyl]phenoxy]ethoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: 2-[2-[4-[(E)-[(E)-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]methylidenehydrazinylidene]methyl]phenoxy]ethoxy]ethyl 4-methylbenzenesulfonate
• PubChem CID: 162502732
• Molecular Formula: C31H37N3O7S
• Molecular Weight: 595.72 g/mol
• Exact Mass: 595.24
• IUPAC Name: 2-[2-[4-[(E)-[(E)-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]methylidenehydrazinylidene]methyl]phenoxy]ethoxy]ethyl 4-methylbenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)OCCOCCOc2ccc(/C=N/N=C/c3ccc(N(C)C(=O)OC(C)(C)C)cc3)cc2)cc1
• InChI: InChI=1S/C31H37N3O7S/c1-24-6-16-29(17-7-24)42(36,37)40-21-19-38-18-20-39-28-14-10-26(11-15-28)23-33-32-22-25-8-12-27(13-9-25)34(5)30(35)41-31(2,3)4/h6-17,22-23H,18-21H2,1-5H3/b32-22+,33-23+
• InChIKey: GUWUELXRNIEFAX-VDTYKYKFSA-N
• XLogP: 5.62
• TPSA: 116.09 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.72
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(E)-[(E)-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]methylidenehydrazinylidene]methyl]phenoxy]ethoxy]ethyl 4-methylbenzenesulfonate?

The IUPAC name of 2-[2-[4-[(E)-[(E)-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]methylidenehydrazinylidene]methyl]phenoxy]ethoxy]ethyl 4-methylbenzenesulfonate (CID 162502732) is 2-[2-[4-[(E)-[(E)-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]methylidenehydrazinylidene]methyl]phenoxy]ethoxy]ethyl 4-methylbenzenesulfonate.

What is the SMILES notation for 2-[2-[4-[(E)-[(E)-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]methylidenehydrazinylidene]methyl]phenoxy]ethoxy]ethyl 4-methylbenzenesulfonate?

The canonical SMILES for 2-[2-[4-[(E)-[(E)-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]methylidenehydrazinylidene]methyl]phenoxy]ethoxy]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCOCCOc2ccc(/C=N/N=C/c3ccc(N(C)C(=O)OC(C)(C)C)cc3)cc2)cc1.

What is the InChIKey of 2-[2-[4-[(E)-[(E)-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]methylidenehydrazinylidene]methyl]phenoxy]ethoxy]ethyl 4-methylbenzenesulfonate?

The InChIKey is GUWUELXRNIEFAX-VDTYKYKFSA-N. The full InChI is InChI=1S/C31H37N3O7S/c1-24-6-16-29(17-7-24)42(36,37)40-21-19-38-18-20-39-28-14-10-26(11-15-28)23-33-32-22-25-8-12-27(13-9-25)34(5)30(35)41-31(2,3)4/h6-17,22-23H,18-21H2,1-5H3/b32-22+,33-23+.

What are the key properties of 2-[2-[4-[(E)-[(E)-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]methylidenehydrazinylidene]methyl]phenoxy]ethoxy]ethyl 4-methylbenzenesulfonate?

2-[2-[4-[(E)-[(E)-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]methylidenehydrazinylidene]methyl]phenoxy]ethoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 595.72 g/mol, XLogP of 5.62, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[(E)-[(E)-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]methylidenehydrazinylidene]methyl]phenoxy]ethoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 162502732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).