7,16-bis[14-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)tetradecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane

C78H142N6O12 — CID 100928723

IUPAC7,16-bis[14-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)tetradecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
SMILESc1ccc(CN2CCOCCOCCN(CCCCCCCCCCCCCCN3CCOCCOCCN(CCCCCCCCCCCCCCN4CCOCCOCCN(Cc5ccccc5)CCOCCOCC4)CCOCCOCC3)CCOCCOCC2)cc1
InChIInChI=1S/C78H142N6O12/c1(3-7-11-15-19-29-37-81-43-55-89-67-71-93-59-47-83(75-77-31-23-21-24-32-77)48-60-94-72-68-90-56-44-81)5-9-13-17-27-35-79-39-51-85-63-65-87-53-41-80(42-54-88-66-64-86-52-40-79)36-28-18-14-10-6-2-4-8-12-16-20-30-38-82-45-57-91-69-73-95-61-49-84(76-78-33-25-22-26-34-78)50-62-96-74-70-92-58-46-82/h21-26,31-34H,1-20,27-30,35-76H2
InChIKeyKWBYFGMOXJRUGJ-UHFFFAOYSA-N
MW1356.02 g/mol
LogP11.80
Rot. Bonds34

About 7,16-bis[14-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)tetradecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane

7,16-bis[14-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)tetradecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane (PubChem CID 100928723) has the molecular formula C78H142N6O12 and a molecular weight of 1356.02 g/mol. Its IUPAC name is 7,16-bis[14-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)tetradecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane.

Molecular Properties

Compound Name7,16-bis[14-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)tetradecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
PubChem CID100928723
Molecular FormulaC78H142N6O12
Molecular Weight1356.02 g/mol
Exact Mass1355.07
IUPAC Name7,16-bis[14-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)tetradecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
SMILESc1ccc(CN2CCOCCOCCN(CCCCCCCCCCCCCCN3CCOCCOCCN(CCCCCCCCCCCCCCN4CCOCCOCCN(Cc5ccccc5)CCOCCOCC4)CCOCCOCC3)CCOCCOCC2)cc1
InChIInChI=1S/C78H142N6O12/c1(3-7-11-15-19-29-37-81-43-55-89-67-71-93-59-47-83(75-77-31-23-21-24-32-77)48-60-94-72-68-90-56-44-81)5-9-13-17-27-35-79-39-51-85-63-65-87-53-41-80(42-54-88-66-64-86-52-40-79)36-28-18-14-10-6-2-4-8-12-16-20-30-38-82-45-57-91-69-73-95-61-49-84(76-78-33-25-22-26-34-78)50-62-96-74-70-92-58-46-82/h21-26,31-34H,1-20,27-30,35-76H2
InChIKeyKWBYFGMOXJRUGJ-UHFFFAOYSA-N
XLogP11.80
TPSA130.20 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds34
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001356.02
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 7,16-bis[14-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)tetradecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,16-bis[14-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)tetradecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?
The IUPAC name of 7,16-bis[14-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)tetradecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane (CID 100928723) is 7,16-bis[14-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)tetradecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane.
What is the SMILES notation for 7,16-bis[14-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)tetradecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?
The canonical SMILES for 7,16-bis[14-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)tetradecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane is c1ccc(CN2CCOCCOCCN(CCCCCCCCCCCCCCN3CCOCCOCCN(CCCCCCCCCCCCCCN4CCOCCOCCN(Cc5ccccc5)CCOCCOCC4)CCOCCOCC3)CCOCCOCC2)cc1.
What is the InChIKey of 7,16-bis[14-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)tetradecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?
The InChIKey is KWBYFGMOXJRUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H142N6O12/c1(3-7-11-15-19-29-37-81-43-55-89-67-71-93-59-47-83(75-77-31-23-21-24-32-77)48-60-94-72-68-90-56-44-81)5-9-13-17-27-35-79-39-51-85-63-65-87-53-41-80(42-54-88-66-64-86-52-40-79)36-28-18-14-10-6-2-4-8-12-16-20-30-38-82-45-57-91-69-73-95-61-49-84(76-78-33-25-22-26-34-78)50-62-96-74-70-92-58-46-82/h21-26,31-34H,1-20,27-30,35-76H2.
What are the key properties of 7,16-bis[14-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)tetradecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?
7,16-bis[14-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)tetradecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane has a molecular weight of 1356.02 g/mol, XLogP of 11.80, 34 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 7,16-bis[14-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)tetradecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane is sourced from PubChem (CID 100928723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).