[11-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate

C28H43N5O9P2 — CID 137401394

IUPAC[11-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate
SMILESCC1CC2(CCC(OP(=O)(OCCC#N)OCCC#N)CC2)N(O)C2(CCC(OP(=O)(OCCC#N)OCCC#N)CC2)C1
InChIInChI=1S/C28H43N5O9P2/c1-24-22-27(10-6-25(7-11-27)41-43(35,37-18-2-14-29)38-19-3-15-30)33(34)28(23-24)12-8-26(9-13-28)42-44(36,39-20-4-16-31)40-21-5-17-32/h24-26,34H,2-13,18-23H2,1H3
InChIKeyWUZCOOZXHRWTSH-UHFFFAOYSA-N
MW655.63 g/mol
LogP6.44
Rot. Bonds16

About [11-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate

[11-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate (PubChem CID 137401394) has the molecular formula C28H43N5O9P2 and a molecular weight of 655.63 g/mol. Its IUPAC name is [11-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate.

Molecular Properties

Compound Name[11-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate
PubChem CID137401394
Molecular FormulaC28H43N5O9P2
Molecular Weight655.63 g/mol
Exact Mass655.25
IUPAC Name[11-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate
SMILESCC1CC2(CCC(OP(=O)(OCCC#N)OCCC#N)CC2)N(O)C2(CCC(OP(=O)(OCCC#N)OCCC#N)CC2)C1
InChIInChI=1S/C28H43N5O9P2/c1-24-22-27(10-6-25(7-11-27)41-43(35,37-18-2-14-29)38-19-3-15-30)33(34)28(23-24)12-8-26(9-13-28)42-44(36,39-20-4-16-31)40-21-5-17-32/h24-26,34H,2-13,18-23H2,1H3
InChIKeyWUZCOOZXHRWTSH-UHFFFAOYSA-N
XLogP6.44
TPSA208.15 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500655.63
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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 [11-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate?
The IUPAC name of [11-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate (CID 137401394) is [11-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate.
What is the SMILES notation for [11-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate?
The canonical SMILES for [11-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate is CC1CC2(CCC(OP(=O)(OCCC#N)OCCC#N)CC2)N(O)C2(CCC(OP(=O)(OCCC#N)OCCC#N)CC2)C1.
What is the InChIKey of [11-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate?
The InChIKey is WUZCOOZXHRWTSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N5O9P2/c1-24-22-27(10-6-25(7-11-27)41-43(35,37-18-2-14-29)38-19-3-15-30)33(34)28(23-24)12-8-26(9-13-28)42-44(36,39-20-4-16-31)40-21-5-17-32/h24-26,34H,2-13,18-23H2,1H3.
What are the key properties of [11-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate?
[11-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate has a molecular weight of 655.63 g/mol, XLogP of 6.44, 16 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [11-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-methyl-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate is sourced from PubChem (CID 137401394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).