bis(2-cyanoethyl) [7-hydroxy-3-[methoxy(propoxy)phosphoryl]oxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-11-yl] phosphate

C26H45N3O9P2 — CID 146281479

About bis(2-cyanoethyl) [7-hydroxy-3-[methoxy(propoxy)phosphoryl]oxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-11-yl] phosphate

bis(2-cyanoethyl) [7-hydroxy-3-[methoxy(propoxy)phosphoryl]oxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-11-yl] phosphate (PubChem CID 146281479) has the molecular formula C26H45N3O9P2 and a molecular weight of 605.61 g/mol. Its IUPAC name is bis(2-cyanoethyl) [7-hydroxy-3-[methoxy(propoxy)phosphoryl]oxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-11-yl] phosphate.

Molecular Properties

• Compound Name: bis(2-cyanoethyl) [7-hydroxy-3-[methoxy(propoxy)phosphoryl]oxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-11-yl] phosphate
• PubChem CID: 146281479
• Molecular Formula: C26H45N3O9P2
• Molecular Weight: 605.61 g/mol
• Exact Mass: 605.26
• IUPAC Name: bis(2-cyanoethyl) [7-hydroxy-3-[methoxy(propoxy)phosphoryl]oxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-11-yl] phosphate
• SMILES: CCCOP(=O)(OC)OC1CCC2(CC1)CC(C)CC1(CCC(OP(=O)(OCCC#N)OCCC#N)CC1)N2O
• InChI: InChI=1S/C26H45N3O9P2/c1-4-17-34-39(31,33-3)37-23-7-11-25(12-8-23)20-22(2)21-26(29(25)30)13-9-24(10-14-26)38-40(32,35-18-5-15-27)36-19-6-16-28/h22-24,30H,4-14,17-21H2,1-3H3
• InChIKey: BLQWWCQEYYXNRL-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 160.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	605.61
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-cyanoethyl) [7-hydroxy-3-[methoxy(propoxy)phosphoryl]oxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-11-yl] phosphate?

The IUPAC name of bis(2-cyanoethyl) [7-hydroxy-3-[methoxy(propoxy)phosphoryl]oxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-11-yl] phosphate (CID 146281479) is bis(2-cyanoethyl) [7-hydroxy-3-[methoxy(propoxy)phosphoryl]oxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-11-yl] phosphate.

What is the SMILES notation for bis(2-cyanoethyl) [7-hydroxy-3-[methoxy(propoxy)phosphoryl]oxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-11-yl] phosphate?

The canonical SMILES for bis(2-cyanoethyl) [7-hydroxy-3-[methoxy(propoxy)phosphoryl]oxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-11-yl] phosphate is CCCOP(=O)(OC)OC1CCC2(CC1)CC(C)CC1(CCC(OP(=O)(OCCC#N)OCCC#N)CC1)N2O.

What is the InChIKey of bis(2-cyanoethyl) [7-hydroxy-3-[methoxy(propoxy)phosphoryl]oxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-11-yl] phosphate?

The InChIKey is BLQWWCQEYYXNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45N3O9P2/c1-4-17-34-39(31,33-3)37-23-7-11-25(12-8-23)20-22(2)21-26(29(25)30)13-9-24(10-14-26)38-40(32,35-18-5-15-27)36-19-6-16-28/h22-24,30H,4-14,17-21H2,1-3H3.

What are the key properties of bis(2-cyanoethyl) [7-hydroxy-3-[methoxy(propoxy)phosphoryl]oxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-11-yl] phosphate?

bis(2-cyanoethyl) [7-hydroxy-3-[methoxy(propoxy)phosphoryl]oxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-11-yl] phosphate has a molecular weight of 605.61 g/mol, XLogP of 6.65, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-cyanoethyl) [7-hydroxy-3-[methoxy(propoxy)phosphoryl]oxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-11-yl] phosphate is sourced from PubChem (CID 146281479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).