18,31-dibenzyl-15,34-dimethyl-1,4,7,10,13,22,27-heptaoxa-18,31-diazacycloheptatriacontane

C44H74N2O7 — CID 100938959

IUPAC18,31-dibenzyl-15,34-dimethyl-1,4,7,10,13,22,27-heptaoxa-18,31-diazacycloheptatriacontane
SMILESCC1CCCOCCOCCOCCOCCOCC(C)CCN(Cc2ccccc2)CCCOCCCCOCCCN(Cc2ccccc2)CC1
InChIInChI=1S/C44H74N2O7/c1-41-14-11-27-49-30-31-50-32-33-51-34-35-52-36-37-53-40-42(2)20-24-46(39-44-17-7-4-8-18-44)22-13-29-48-26-10-9-25-47-28-12-21-45(23-19-41)38-43-15-5-3-6-16-43/h3-8,15-18,41-42H,9-14,19-40H2,1-2H3
InChIKeyXVKCKDUBHTXUKS-UHFFFAOYSA-N
MW743.08 g/mol
LogP7.51
Rot. Bonds4

About 18,31-dibenzyl-15,34-dimethyl-1,4,7,10,13,22,27-heptaoxa-18,31-diazacycloheptatriacontane

18,31-dibenzyl-15,34-dimethyl-1,4,7,10,13,22,27-heptaoxa-18,31-diazacycloheptatriacontane (PubChem CID 100938959) has the molecular formula C44H74N2O7 and a molecular weight of 743.08 g/mol. Its IUPAC name is 18,31-dibenzyl-15,34-dimethyl-1,4,7,10,13,22,27-heptaoxa-18,31-diazacycloheptatriacontane.

Molecular Properties

Compound Name18,31-dibenzyl-15,34-dimethyl-1,4,7,10,13,22,27-heptaoxa-18,31-diazacycloheptatriacontane
PubChem CID100938959
Molecular FormulaC44H74N2O7
Molecular Weight743.08 g/mol
Exact Mass742.55
IUPAC Name18,31-dibenzyl-15,34-dimethyl-1,4,7,10,13,22,27-heptaoxa-18,31-diazacycloheptatriacontane
SMILESCC1CCCOCCOCCOCCOCCOCC(C)CCN(Cc2ccccc2)CCCOCCCCOCCCN(Cc2ccccc2)CC1
InChIInChI=1S/C44H74N2O7/c1-41-14-11-27-49-30-31-50-32-33-51-34-35-52-36-37-53-40-42(2)20-24-46(39-44-17-7-4-8-18-44)22-13-29-48-26-10-9-25-47-28-12-21-45(23-19-41)38-43-15-5-3-6-16-43/h3-8,15-18,41-42H,9-14,19-40H2,1-2H3
InChIKeyXVKCKDUBHTXUKS-UHFFFAOYSA-N
XLogP7.51
TPSA71.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.08
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 18,31-dibenzyl-15,34-dimethyl-1,4,7,10,13,22,27-heptaoxa-18,31-diazacycloheptatriacontane with MolForge

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Related Compounds

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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
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
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Frequently Asked Questions

What is the IUPAC name of 18,31-dibenzyl-15,34-dimethyl-1,4,7,10,13,22,27-heptaoxa-18,31-diazacycloheptatriacontane?
The IUPAC name of 18,31-dibenzyl-15,34-dimethyl-1,4,7,10,13,22,27-heptaoxa-18,31-diazacycloheptatriacontane (CID 100938959) is 18,31-dibenzyl-15,34-dimethyl-1,4,7,10,13,22,27-heptaoxa-18,31-diazacycloheptatriacontane.
What is the SMILES notation for 18,31-dibenzyl-15,34-dimethyl-1,4,7,10,13,22,27-heptaoxa-18,31-diazacycloheptatriacontane?
The canonical SMILES for 18,31-dibenzyl-15,34-dimethyl-1,4,7,10,13,22,27-heptaoxa-18,31-diazacycloheptatriacontane is CC1CCCOCCOCCOCCOCCOCC(C)CCN(Cc2ccccc2)CCCOCCCCOCCCN(Cc2ccccc2)CC1.
What is the InChIKey of 18,31-dibenzyl-15,34-dimethyl-1,4,7,10,13,22,27-heptaoxa-18,31-diazacycloheptatriacontane?
The InChIKey is XVKCKDUBHTXUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H74N2O7/c1-41-14-11-27-49-30-31-50-32-33-51-34-35-52-36-37-53-40-42(2)20-24-46(39-44-17-7-4-8-18-44)22-13-29-48-26-10-9-25-47-28-12-21-45(23-19-41)38-43-15-5-3-6-16-43/h3-8,15-18,41-42H,9-14,19-40H2,1-2H3.
What are the key properties of 18,31-dibenzyl-15,34-dimethyl-1,4,7,10,13,22,27-heptaoxa-18,31-diazacycloheptatriacontane?
18,31-dibenzyl-15,34-dimethyl-1,4,7,10,13,22,27-heptaoxa-18,31-diazacycloheptatriacontane has a molecular weight of 743.08 g/mol, XLogP of 7.51, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 18,31-dibenzyl-15,34-dimethyl-1,4,7,10,13,22,27-heptaoxa-18,31-diazacycloheptatriacontane is sourced from PubChem (CID 100938959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).