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

IUPACbis(2-cyanoethyl) [7-hydroxy-3-[methoxy(propoxy)phosphoryl]oxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-11-yl] phosphate
SMILESCCCOP(=O)(OC)OC1CCC2(CC1)CC(C)CC1(CCC(OP(=O)(OCCC#N)OCCC#N)CC1)N2O
InChIInChI=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
InChIKeyBLQWWCQEYYXNRL-UHFFFAOYSA-N
MW605.61 g/mol
LogP6.65
Rot. Bonds14

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 Namebis(2-cyanoethyl) [7-hydroxy-3-[methoxy(propoxy)phosphoryl]oxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-11-yl] phosphate
PubChem CID146281479
Molecular FormulaC26H45N3O9P2
Molecular Weight605.61 g/mol
Exact Mass605.26
IUPAC Namebis(2-cyanoethyl) [7-hydroxy-3-[methoxy(propoxy)phosphoryl]oxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-11-yl] phosphate
SMILESCCCOP(=O)(OC)OC1CCC2(CC1)CC(C)CC1(CCC(OP(=O)(OCCC#N)OCCC#N)CC1)N2O
InChIInChI=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
InChIKeyBLQWWCQEYYXNRL-UHFFFAOYSA-N
XLogP6.65
TPSA160.57 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500605.61
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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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).