2-[4-(diaminomethylideneamino)phenyl]-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butylsulfanyl]phenyl]acetamide

C32H40N4O3S — CID 22417322

About 2-[4-(diaminomethylideneamino)phenyl]-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butylsulfanyl]phenyl]acetamide

2-[4-(diaminomethylideneamino)phenyl]-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butylsulfanyl]phenyl]acetamide (PubChem CID 22417322) has the molecular formula C32H40N4O3S and a molecular weight of 560.76 g/mol. Its IUPAC name is 2-[4-(diaminomethylideneamino)phenyl]-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butylsulfanyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-(diaminomethylideneamino)phenyl]-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butylsulfanyl]phenyl]acetamide
• PubChem CID: 22417322
• Molecular Formula: C32H40N4O3S
• Molecular Weight: 560.76 g/mol
• Exact Mass: 560.28
• IUPAC Name: 2-[4-(diaminomethylideneamino)phenyl]-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butylsulfanyl]phenyl]acetamide
• SMILES: Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCCSc1ccc(NC(=O)Cc3ccc(N=C(N)N)cc3)cc1)O2
• InChI: InChI=1S/C32H40N4O3S/c1-20-21(2)30-27(22(3)29(20)38)15-17-32(4,39-30)16-5-6-18-40-26-13-11-24(12-14-26)35-28(37)19-23-7-9-25(10-8-23)36-31(33)34/h7-14,38H,5-6,15-19H2,1-4H3,(H,35,37)(H4,33,34,36)
• InChIKey: PMZQTCSTUVXJRZ-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 122.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.76
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diaminomethylideneamino)phenyl]-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butylsulfanyl]phenyl]acetamide?

The IUPAC name of 2-[4-(diaminomethylideneamino)phenyl]-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butylsulfanyl]phenyl]acetamide (CID 22417322) is 2-[4-(diaminomethylideneamino)phenyl]-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butylsulfanyl]phenyl]acetamide.

What is the SMILES notation for 2-[4-(diaminomethylideneamino)phenyl]-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butylsulfanyl]phenyl]acetamide?

The canonical SMILES for 2-[4-(diaminomethylideneamino)phenyl]-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butylsulfanyl]phenyl]acetamide is Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCCSc1ccc(NC(=O)Cc3ccc(N=C(N)N)cc3)cc1)O2.

What is the InChIKey of 2-[4-(diaminomethylideneamino)phenyl]-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butylsulfanyl]phenyl]acetamide?

The InChIKey is PMZQTCSTUVXJRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O3S/c1-20-21(2)30-27(22(3)29(20)38)15-17-32(4,39-30)16-5-6-18-40-26-13-11-24(12-14-26)35-28(37)19-23-7-9-25(10-8-23)36-31(33)34/h7-14,38H,5-6,15-19H2,1-4H3,(H,35,37)(H4,33,34,36).

What are the key properties of 2-[4-(diaminomethylideneamino)phenyl]-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butylsulfanyl]phenyl]acetamide?

2-[4-(diaminomethylideneamino)phenyl]-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butylsulfanyl]phenyl]acetamide has a molecular weight of 560.76 g/mol, XLogP of 6.45, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(diaminomethylideneamino)phenyl]-N-[4-[4-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)butylsulfanyl]phenyl]acetamide is sourced from PubChem (CID 22417322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).