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

C82H150N6O12 — CID 100928724

IUPAC7,16-bis[16-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)hexadecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
SMILESc1ccc(CN2CCOCCOCCN(CCCCCCCCCCCCCCCCN3CCOCCOCCN(CCCCCCCCCCCCCCCCN4CCOCCOCCN(Cc5ccccc5)CCOCCOCC4)CCOCCOCC3)CCOCCOCC2)cc1
InChIInChI=1S/C82H150N6O12/c1(3-7-11-15-19-23-33-41-85-47-59-93-71-75-97-63-51-87(79-81-35-27-25-28-36-81)52-64-98-76-72-94-60-48-85)5-9-13-17-21-31-39-83-43-55-89-67-69-91-57-45-84(46-58-92-70-68-90-56-44-83)40-32-22-18-14-10-6-2-4-8-12-16-20-24-34-42-86-49-61-95-73-77-99-65-53-88(80-82-37-29-26-30-38-82)54-66-100-78-74-96-62-50-86/h25-30,35-38H,1-24,31-34,39-80H2
InChIKeyCELSOFTWMVQJRU-UHFFFAOYSA-N
MW1412.13 g/mol
LogP13.36
Rot. Bonds38

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

7,16-bis[16-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)hexadecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane (PubChem CID 100928724) has the molecular formula C82H150N6O12 and a molecular weight of 1412.13 g/mol. Its IUPAC name is 7,16-bis[16-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)hexadecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane.

Molecular Properties

Compound Name7,16-bis[16-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)hexadecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
PubChem CID100928724
Molecular FormulaC82H150N6O12
Molecular Weight1412.13 g/mol
Exact Mass1411.13
IUPAC Name7,16-bis[16-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)hexadecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
SMILESc1ccc(CN2CCOCCOCCN(CCCCCCCCCCCCCCCCN3CCOCCOCCN(CCCCCCCCCCCCCCCCN4CCOCCOCCN(Cc5ccccc5)CCOCCOCC4)CCOCCOCC3)CCOCCOCC2)cc1
InChIInChI=1S/C82H150N6O12/c1(3-7-11-15-19-23-33-41-85-47-59-93-71-75-97-63-51-87(79-81-35-27-25-28-36-81)52-64-98-76-72-94-60-48-85)5-9-13-17-21-31-39-83-43-55-89-67-69-91-57-45-84(46-58-92-70-68-90-56-44-83)40-32-22-18-14-10-6-2-4-8-12-16-20-24-34-42-86-49-61-95-73-77-99-65-53-88(80-82-37-29-26-30-38-82)54-66-100-78-74-96-62-50-86/h25-30,35-38H,1-24,31-34,39-80H2
InChIKeyCELSOFTWMVQJRU-UHFFFAOYSA-N
XLogP13.36
TPSA130.20 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds38
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001412.13
LogP ≤ 513.36
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[16-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)hexadecyl]-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[16-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)hexadecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?
The IUPAC name of 7,16-bis[16-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)hexadecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane (CID 100928724) is 7,16-bis[16-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)hexadecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane.
What is the SMILES notation for 7,16-bis[16-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)hexadecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?
The canonical SMILES for 7,16-bis[16-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)hexadecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane is c1ccc(CN2CCOCCOCCN(CCCCCCCCCCCCCCCCN3CCOCCOCCN(CCCCCCCCCCCCCCCCN4CCOCCOCCN(Cc5ccccc5)CCOCCOCC4)CCOCCOCC3)CCOCCOCC2)cc1.
What is the InChIKey of 7,16-bis[16-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)hexadecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?
The InChIKey is CELSOFTWMVQJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H150N6O12/c1(3-7-11-15-19-23-33-41-85-47-59-93-71-75-97-63-51-87(79-81-35-27-25-28-36-81)52-64-98-76-72-94-60-48-85)5-9-13-17-21-31-39-83-43-55-89-67-69-91-57-45-84(46-58-92-70-68-90-56-44-83)40-32-22-18-14-10-6-2-4-8-12-16-20-24-34-42-86-49-61-95-73-77-99-65-53-88(80-82-37-29-26-30-38-82)54-66-100-78-74-96-62-50-86/h25-30,35-38H,1-24,31-34,39-80H2.
What are the key properties of 7,16-bis[16-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)hexadecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane?
7,16-bis[16-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)hexadecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane has a molecular weight of 1412.13 g/mol, XLogP of 13.36, 38 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 7,16-bis[16-(16-benzyl-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl)hexadecyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane is sourced from PubChem (CID 100928724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).