7,16-bis[12-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane

C74H134N6O12 — CID 10418954

IUPAC7,16-bis[12-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
SMILESc1ccc(CN2CCOCCOCCN(CCCCCCCCCCCCN3CCOCCOCCN(CCCCCCCCCCCCN4CCOCCOCCN(Cc5ccccc5)CCOCCOCC4)CCOCCOCC3)CCOCCOCC2)cc1
InChIInChI=1S/C74H134N6O12/c1(3-7-11-15-25-33-77-39-51-85-63-67-89-55-43-79(71-73-27-19-17-20-28-73)44-56-90-68-64-86-52-40-77)5-9-13-23-31-75-35-47-81-59-61-83-49-37-76(38-50-84-62-60-82-48-36-75)32-24-14-10-6-2-4-8-12-16-26-34-78-41-53-87-65-69-91-57-45-80(72-74-29-21-18-22-30-74)46-58-92-70-66-88-54-42-78/h17-22,27-30H,1-16,23-26,31-72H2
InChIKeyCUIHBXUXIZBRBL-UHFFFAOYSA-N
MW1299.92 g/mol
LogP10.24
Rot. Bonds30

About 7,16-bis[12-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane

7,16-bis[12-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane (PubChem CID 10418954) has the molecular formula C74H134N6O12 and a molecular weight of 1299.92 g/mol. Its IUPAC name is 7,16-bis[12-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane.

Molecular Properties

Compound Name7,16-bis[12-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
PubChem CID10418954
Molecular FormulaC74H134N6O12
Molecular Weight1299.92 g/mol
Exact Mass1299.01
IUPAC Name7,16-bis[12-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
SMILESc1ccc(CN2CCOCCOCCN(CCCCCCCCCCCCN3CCOCCOCCN(CCCCCCCCCCCCN4CCOCCOCCN(Cc5ccccc5)CCOCCOCC4)CCOCCOCC3)CCOCCOCC2)cc1
InChIInChI=1S/C74H134N6O12/c1(3-7-11-15-25-33-77-39-51-85-63-67-89-55-43-79(71-73-27-19-17-20-28-73)44-56-90-68-64-86-52-40-77)5-9-13-23-31-75-35-47-81-59-61-83-49-37-76(38-50-84-62-60-82-48-36-75)32-24-14-10-6-2-4-8-12-16-26-34-78-41-53-87-65-69-91-57-45-80(72-74-29-21-18-22-30-74)46-58-92-70-66-88-54-42-78/h17-22,27-30H,1-16,23-26,31-72H2
InChIKeyCUIHBXUXIZBRBL-UHFFFAOYSA-N
XLogP10.24
TPSA130.20 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001299.92
LogP ≤ 510.24
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[12-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)dodecyl]-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[12-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?
The IUPAC name of 7,16-bis[12-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane (CID 10418954) is 7,16-bis[12-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane.
What is the SMILES notation for 7,16-bis[12-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?
The canonical SMILES for 7,16-bis[12-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane is c1ccc(CN2CCOCCOCCN(CCCCCCCCCCCCN3CCOCCOCCN(CCCCCCCCCCCCN4CCOCCOCCN(Cc5ccccc5)CCOCCOCC4)CCOCCOCC3)CCOCCOCC2)cc1.
What is the InChIKey of 7,16-bis[12-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?
The InChIKey is CUIHBXUXIZBRBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H134N6O12/c1(3-7-11-15-25-33-77-39-51-85-63-67-89-55-43-79(71-73-27-19-17-20-28-73)44-56-90-68-64-86-52-40-77)5-9-13-23-31-75-35-47-81-59-61-83-49-37-76(38-50-84-62-60-82-48-36-75)32-24-14-10-6-2-4-8-12-16-26-34-78-41-53-87-65-69-91-57-45-80(72-74-29-21-18-22-30-74)46-58-92-70-66-88-54-42-78/h17-22,27-30H,1-16,23-26,31-72H2.
What are the key properties of 7,16-bis[12-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?
7,16-bis[12-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane has a molecular weight of 1299.92 g/mol, XLogP of 10.24, 30 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 7,16-bis[12-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)dodecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane is sourced from PubChem (CID 10418954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).