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

C30H47N5O9P2 — CID 137397207

IUPAC[11-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate
SMILESCC(C)C1CC2(CCC(OP(=O)(OCCC#N)OCCC#N)CC2)N(O)C2(CCC(OP(=O)(OCCC#N)OCCC#N)CC2)C1
InChIInChI=1S/C30H47N5O9P2/c1-25(2)26-23-29(11-7-27(8-12-29)43-45(37,39-19-3-15-31)40-20-4-16-32)35(36)30(24-26)13-9-28(10-14-30)44-46(38,41-21-5-17-33)42-22-6-18-34/h25-28,36H,3-14,19-24H2,1-2H3
InChIKeyBRWTXDSGDMPQLJ-UHFFFAOYSA-N
MW683.68 g/mol
LogP7.08
Rot. Bonds17

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

[11-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate (PubChem CID 137397207) has the molecular formula C30H47N5O9P2 and a molecular weight of 683.68 g/mol. Its IUPAC name is [11-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-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-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate
PubChem CID137397207
Molecular FormulaC30H47N5O9P2
Molecular Weight683.68 g/mol
Exact Mass683.28
IUPAC Name[11-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate
SMILESCC(C)C1CC2(CCC(OP(=O)(OCCC#N)OCCC#N)CC2)N(O)C2(CCC(OP(=O)(OCCC#N)OCCC#N)CC2)C1
InChIInChI=1S/C30H47N5O9P2/c1-25(2)26-23-29(11-7-27(8-12-29)43-45(37,39-19-3-15-31)40-20-4-16-32)35(36)30(24-26)13-9-28(10-14-30)44-46(38,41-21-5-17-33)42-22-6-18-34/h25-28,36H,3-14,19-24H2,1-2H3
InChIKeyBRWTXDSGDMPQLJ-UHFFFAOYSA-N
XLogP7.08
TPSA208.15 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500683.68
LogP ≤ 57.08
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-propan-2-yl-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-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate (CID 137397207) is [11-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-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-propan-2-yl-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-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate is CC(C)C1CC2(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-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate?
The InChIKey is BRWTXDSGDMPQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N5O9P2/c1-25(2)26-23-29(11-7-27(8-12-29)43-45(37,39-19-3-15-31)40-20-4-16-32)35(36)30(24-26)13-9-28(10-14-30)44-46(38,41-21-5-17-33)42-22-6-18-34/h25-28,36H,3-14,19-24H2,1-2H3.
What are the key properties of [11-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate?
[11-[bis(2-cyanoethoxy)phosphoryloxy]-7-hydroxy-15-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate has a molecular weight of 683.68 g/mol, XLogP of 7.08, 17 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-propan-2-yl-7-azadispiro[5.1.58.36]hexadecan-3-yl] bis(2-cyanoethyl) phosphate is sourced from PubChem (CID 137397207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).