[2,3,4,5,6-pentakis(11-azidoundecanoyloxy)cyclohexyl] 11-azidoundecanoate

C72H126N18O12 — CID 102393083

IUPAC[2,3,4,5,6-pentakis(11-azidoundecanoyloxy)cyclohexyl] 11-azidoundecanoate
SMILES[N-]=[N+]=NCCCCCCCCCCC(=O)OC1C(OC(=O)CCCCCCCCCCN=[N+]=[N-])C(OC(=O)CCCCCCCCCCN=[N+]=[N-])C(OC(=O)CCCCCCCCCCN=[N+]=[N-])C(OC(=O)CCCCCCCCCCN=[N+]=[N-])C1OC(=O)CCCCCCCCCCN=[N+]=[N-]
InChIInChI=1S/C72H126N18O12/c73-85-79-55-43-31-19-7-1-13-25-37-49-61(91)97-67-68(98-62(92)50-38-26-14-2-8-20-32-44-56-80-86-74)70(100-64(94)52-40-28-16-4-10-22-34-46-58-82-88-76)72(102-66(96)54-42-30-18-6-12-24-36-48-60-84-90-78)71(101-65(95)53-41-29-17-5-11-23-35-47-59-83-89-77)69(67)99-63(93)51-39-27-15-3-9-21-33-45-57-81-87-75/h67-72H,1-60H2
InChIKeyDBXPWUNRDCWXQI-UHFFFAOYSA-N
MW1435.91 g/mol
LogP22.40
Rot. Bonds72

About [2,3,4,5,6-pentakis(11-azidoundecanoyloxy)cyclohexyl] 11-azidoundecanoate

[2,3,4,5,6-pentakis(11-azidoundecanoyloxy)cyclohexyl] 11-azidoundecanoate (PubChem CID 102393083) has the molecular formula C72H126N18O12 and a molecular weight of 1435.91 g/mol. Its IUPAC name is [2,3,4,5,6-pentakis(11-azidoundecanoyloxy)cyclohexyl] 11-azidoundecanoate.

Molecular Properties

Compound Name[2,3,4,5,6-pentakis(11-azidoundecanoyloxy)cyclohexyl] 11-azidoundecanoate
PubChem CID102393083
Molecular FormulaC72H126N18O12
Molecular Weight1435.91 g/mol
Exact Mass1434.98
IUPAC Name[2,3,4,5,6-pentakis(11-azidoundecanoyloxy)cyclohexyl] 11-azidoundecanoate
SMILES[N-]=[N+]=NCCCCCCCCCCC(=O)OC1C(OC(=O)CCCCCCCCCCN=[N+]=[N-])C(OC(=O)CCCCCCCCCCN=[N+]=[N-])C(OC(=O)CCCCCCCCCCN=[N+]=[N-])C(OC(=O)CCCCCCCCCCN=[N+]=[N-])C1OC(=O)CCCCCCCCCCN=[N+]=[N-]
InChIInChI=1S/C72H126N18O12/c73-85-79-55-43-31-19-7-1-13-25-37-49-61(91)97-67-68(98-62(92)50-38-26-14-2-8-20-32-44-56-80-86-74)70(100-64(94)52-40-28-16-4-10-22-34-46-58-82-88-76)72(102-66(96)54-42-30-18-6-12-24-36-48-60-84-90-78)71(101-65(95)53-41-29-17-5-11-23-35-47-59-83-89-77)69(67)99-63(93)51-39-27-15-3-9-21-33-45-57-81-87-75/h67-72H,1-60H2
InChIKeyDBXPWUNRDCWXQI-UHFFFAOYSA-N
XLogP22.40
TPSA450.36 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds72
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001435.91
LogP ≤ 522.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze [2,3,4,5,6-pentakis(11-azidoundecanoyloxy)cyclohexyl] 11-azidoundecanoate with MolForge

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Related Compounds

[(2R,3R,4S,5R,6S)-3,4,5-tris(11-azidoundecanoyloxy)-6-methoxyoxan-2-yl]methyl 11-azidoundecanoate
CID 102393078

Frequently Asked Questions

What is the IUPAC name of [2,3,4,5,6-pentakis(11-azidoundecanoyloxy)cyclohexyl] 11-azidoundecanoate?
The IUPAC name of [2,3,4,5,6-pentakis(11-azidoundecanoyloxy)cyclohexyl] 11-azidoundecanoate (CID 102393083) is [2,3,4,5,6-pentakis(11-azidoundecanoyloxy)cyclohexyl] 11-azidoundecanoate.
What is the SMILES notation for [2,3,4,5,6-pentakis(11-azidoundecanoyloxy)cyclohexyl] 11-azidoundecanoate?
The canonical SMILES for [2,3,4,5,6-pentakis(11-azidoundecanoyloxy)cyclohexyl] 11-azidoundecanoate is [N-]=[N+]=NCCCCCCCCCCC(=O)OC1C(OC(=O)CCCCCCCCCCN=[N+]=[N-])C(OC(=O)CCCCCCCCCCN=[N+]=[N-])C(OC(=O)CCCCCCCCCCN=[N+]=[N-])C(OC(=O)CCCCCCCCCCN=[N+]=[N-])C1OC(=O)CCCCCCCCCCN=[N+]=[N-].
What is the InChIKey of [2,3,4,5,6-pentakis(11-azidoundecanoyloxy)cyclohexyl] 11-azidoundecanoate?
The InChIKey is DBXPWUNRDCWXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H126N18O12/c73-85-79-55-43-31-19-7-1-13-25-37-49-61(91)97-67-68(98-62(92)50-38-26-14-2-8-20-32-44-56-80-86-74)70(100-64(94)52-40-28-16-4-10-22-34-46-58-82-88-76)72(102-66(96)54-42-30-18-6-12-24-36-48-60-84-90-78)71(101-65(95)53-41-29-17-5-11-23-35-47-59-83-89-77)69(67)99-63(93)51-39-27-15-3-9-21-33-45-57-81-87-75/h67-72H,1-60H2.
What are the key properties of [2,3,4,5,6-pentakis(11-azidoundecanoyloxy)cyclohexyl] 11-azidoundecanoate?
[2,3,4,5,6-pentakis(11-azidoundecanoyloxy)cyclohexyl] 11-azidoundecanoate has a molecular weight of 1435.91 g/mol, XLogP of 22.40, 72 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4,5,6-pentakis(11-azidoundecanoyloxy)cyclohexyl] 11-azidoundecanoate is sourced from PubChem (CID 102393083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).