N,N-diethyl-3-(4-phenylmethoxybut-1-enyl)non-2-enamide;bis(propan-2-ol);titanium(2+)

C30H51NO4Ti — CID 134871003

About N,N-diethyl-3-(4-phenylmethoxybut-1-enyl)non-2-enamide;bis(propan-2-ol);titanium(2+)

N,N-diethyl-3-(4-phenylmethoxybut-1-enyl)non-2-enamide;bis(propan-2-ol);titanium(2+) (PubChem CID 134871003) has the molecular formula C30H51NO4Ti and a molecular weight of 537.61 g/mol. Its IUPAC name is N,N-diethyl-3-(4-phenylmethoxybut-1-enyl)non-2-enamide;bis(propan-2-ol);titanium(2+).

Molecular Properties

• Compound Name: N,N-diethyl-3-(4-phenylmethoxybut-1-enyl)non-2-enamide;bis(propan-2-ol);titanium(2+)
• PubChem CID: 134871003
• Molecular Formula: C30H51NO4Ti
• Molecular Weight: 537.61 g/mol
• Exact Mass: 537.33
• IUPAC Name: N,N-diethyl-3-(4-phenylmethoxybut-1-enyl)non-2-enamide;bis(propan-2-ol);titanium(2+)
• SMILES: CC(C)O.CC(C)O.CCCCCCC(=[C-]\C(=O)N(CC)CC)/C=[C-]/CCOCc1ccccc1.[Ti+2]
• InChI: InChI=1S/C24H35NO2.2C3H8O.Ti/c1-4-7-8-10-15-22(20-24(26)25(5-2)6-3)16-13-14-19-27-21-23-17-11-9-12-18-23;2*1-3(2)4;/h9,11-12,16-18H,4-8,10,14-15,19,21H2,1-3H3;2*3-4H,1-2H3;/q-2;;;+2
• InChIKey: RXAYCCCCUYQRKI-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.61
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-(4-phenylmethoxybut-1-enyl)non-2-enamide;bis(propan-2-ol);titanium(2+)?

The IUPAC name of N,N-diethyl-3-(4-phenylmethoxybut-1-enyl)non-2-enamide;bis(propan-2-ol);titanium(2+) (CID 134871003) is N,N-diethyl-3-(4-phenylmethoxybut-1-enyl)non-2-enamide;bis(propan-2-ol);titanium(2+).

What is the SMILES notation for N,N-diethyl-3-(4-phenylmethoxybut-1-enyl)non-2-enamide;bis(propan-2-ol);titanium(2+)?

The canonical SMILES for N,N-diethyl-3-(4-phenylmethoxybut-1-enyl)non-2-enamide;bis(propan-2-ol);titanium(2+) is CC(C)O.CC(C)O.CCCCCCC(=[C-]\C(=O)N(CC)CC)/C=[C-]/CCOCc1ccccc1.[Ti+2].

What is the InChIKey of N,N-diethyl-3-(4-phenylmethoxybut-1-enyl)non-2-enamide;bis(propan-2-ol);titanium(2+)?

The InChIKey is RXAYCCCCUYQRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO2.2C3H8O.Ti/c1-4-7-8-10-15-22(20-24(26)25(5-2)6-3)16-13-14-19-27-21-23-17-11-9-12-18-23;2*1-3(2)4;/h9,11-12,16-18H,4-8,10,14-15,19,21H2,1-3H3;2*3-4H,1-2H3;/q-2;;;+2.

What are the key properties of N,N-diethyl-3-(4-phenylmethoxybut-1-enyl)non-2-enamide;bis(propan-2-ol);titanium(2+)?

N,N-diethyl-3-(4-phenylmethoxybut-1-enyl)non-2-enamide;bis(propan-2-ol);titanium(2+) has a molecular weight of 537.61 g/mol, XLogP of 6.29, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-3-(4-phenylmethoxybut-1-enyl)non-2-enamide;bis(propan-2-ol);titanium(2+) is sourced from PubChem (CID 134871003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).