16-[2-[6-[2-(15,17,18-trioxo-4,11-dioxa-1,14,16-triazabicyclo[12.3.1]octadeca-6,8-diyn-16-yl)ethoxy]hexa-2,4-diynoxy]ethyl]-4,11-dioxa-1,14,16-triazabicyclo[12.3.1]octadeca-6,8-diyne-15,17,18-trione

C36H36N6O12 — CID 102580404

IUPAC16-[2-[6-[2-(15,17,18-trioxo-4,11-dioxa-1,14,16-triazabicyclo[12.3.1]octadeca-6,8-diyn-16-yl)ethoxy]hexa-2,4-diynoxy]ethyl]-4,11-dioxa-1,14,16-triazabicyclo[12.3.1]octadeca-6,8-diyne-15,17,18-trione
SMILESO=c1n(CCOCC#CC#CCOCCn2c(=O)n3c(=O)n(c2=O)CCOCC#CC#CCOCC3)c(=O)n2c(=O)n1CCOCC#CC#CCOCC2
InChIInChI=1S/C36H36N6O12/c43-31-37-13-25-49-19-7-1-2-8-20-50-26-14-38(31)34(46)41(33(37)45)17-29-53-23-11-5-6-12-24-54-30-18-42-35(47)39-15-27-51-21-9-3-4-10-22-52-28-16-40(32(39)44)36(42)48/h13-30H2
InChIKeyFHWDUNWWQOBPQL-UHFFFAOYSA-N
MW744.71 g/mol
LogP-4.50
Rot. Bonds8

About 16-[2-[6-[2-(15,17,18-trioxo-4,11-dioxa-1,14,16-triazabicyclo[12.3.1]octadeca-6,8-diyn-16-yl)ethoxy]hexa-2,4-diynoxy]ethyl]-4,11-dioxa-1,14,16-triazabicyclo[12.3.1]octadeca-6,8-diyne-15,17,18-trione

16-[2-[6-[2-(15,17,18-trioxo-4,11-dioxa-1,14,16-triazabicyclo[12.3.1]octadeca-6,8-diyn-16-yl)ethoxy]hexa-2,4-diynoxy]ethyl]-4,11-dioxa-1,14,16-triazabicyclo[12.3.1]octadeca-6,8-diyne-15,17,18-trione (PubChem CID 102580404) has the molecular formula C36H36N6O12 and a molecular weight of 744.71 g/mol. Its IUPAC name is 16-[2-[6-[2-(15,17,18-trioxo-4,11-dioxa-1,14,16-triazabicyclo[12.3.1]octadeca-6,8-diyn-16-yl)ethoxy]hexa-2,4-diynoxy]ethyl]-4,11-dioxa-1,14,16-triazabicyclo[12.3.1]octadeca-6,8-diyne-15,17,18-trione.

Molecular Properties

Compound Name16-[2-[6-[2-(15,17,18-trioxo-4,11-dioxa-1,14,16-triazabicyclo[12.3.1]octadeca-6,8-diyn-16-yl)ethoxy]hexa-2,4-diynoxy]ethyl]-4,11-dioxa-1,14,16-triazabicyclo[12.3.1]octadeca-6,8-diyne-15,17,18-trione
PubChem CID102580404
Molecular FormulaC36H36N6O12
Molecular Weight744.71 g/mol
Exact Mass744.24
IUPAC Name16-[2-[6-[2-(15,17,18-trioxo-4,11-dioxa-1,14,16-triazabicyclo[12.3.1]octadeca-6,8-diyn-16-yl)ethoxy]hexa-2,4-diynoxy]ethyl]-4,11-dioxa-1,14,16-triazabicyclo[12.3.1]octadeca-6,8-diyne-15,17,18-trione
SMILESO=c1n(CCOCC#CC#CCOCCn2c(=O)n3c(=O)n(c2=O)CCOCC#CC#CCOCC3)c(=O)n2c(=O)n1CCOCC#CC#CCOCC2
InChIInChI=1S/C36H36N6O12/c43-31-37-13-25-49-19-7-1-2-8-20-50-26-14-38(31)34(46)41(33(37)45)17-29-53-23-11-5-6-12-24-54-30-18-42-35(47)39-15-27-51-21-9-3-4-10-22-52-28-16-40(32(39)44)36(42)48/h13-30H2
InChIKeyFHWDUNWWQOBPQL-UHFFFAOYSA-N
XLogP-4.50
TPSA187.38 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.71
LogP ≤ 5-4.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 16-[2-[6-[2-(15,17,18-trioxo-4,11-dioxa-1,14,16-triazabicyclo[12.3.1]octadeca-6,8-diyn-16-yl)ethoxy]hexa-2,4-diynoxy]ethyl]-4,11-dioxa-1,14,16-triazabicyclo[12.3.1]octadeca-6,8-diyne-15,17,18-trione with MolForge

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Related Compounds

1,3,5-Tris(2-prop-2-ynoxyethyl)-1,3,5-triazinane-2,4,6-trione
CID 90225111
1-[2-[2-[3,5-Bis(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethoxy]ethyl]-3,5-bis(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
CID 59565886
1-[2-[[3,5-Bis(methoxymethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methoxy]ethyl]-3-(2-methoxyethyl)-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 130209578
1-[2-[2-[2-(3,5-Dimethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)ethoxy]ethoxy]ethyl]-3,5-dimethyl-1,3,5-triazinane-2,4,6-trione
CID 153507538
1,3,5-Tris[2-(2-prop-2-ynoxyethoxy)ethyl]-1,3,5-triazinane-2,4,6-trione
CID 101507261
1,3,5-Tris[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]-1,3,5-triazinane-2,4,6-trione
CID 101507263

Frequently Asked Questions

What is the IUPAC name of 16-[2-[6-[2-(15,17,18-trioxo-4,11-dioxa-1,14,16-triazabicyclo[12.3.1]octadeca-6,8-diyn-16-yl)ethoxy]hexa-2,4-diynoxy]ethyl]-4,11-dioxa-1,14,16-triazabicyclo[12.3.1]octadeca-6,8-diyne-15,17,18-trione?
The IUPAC name of 16-[2-[6-[2-(15,17,18-trioxo-4,11-dioxa-1,14,16-triazabicyclo[12.3.1]octadeca-6,8-diyn-16-yl)ethoxy]hexa-2,4-diynoxy]ethyl]-4,11-dioxa-1,14,16-triazabicyclo[12.3.1]octadeca-6,8-diyne-15,17,18-trione (CID 102580404) is 16-[2-[6-[2-(15,17,18-trioxo-4,11-dioxa-1,14,16-triazabicyclo[12.3.1]octadeca-6,8-diyn-16-yl)ethoxy]hexa-2,4-diynoxy]ethyl]-4,11-dioxa-1,14,16-triazabicyclo[12.3.1]octadeca-6,8-diyne-15,17,18-trione.
What is the SMILES notation for 16-[2-[6-[2-(15,17,18-trioxo-4,11-dioxa-1,14,16-triazabicyclo[12.3.1]octadeca-6,8-diyn-16-yl)ethoxy]hexa-2,4-diynoxy]ethyl]-4,11-dioxa-1,14,16-triazabicyclo[12.3.1]octadeca-6,8-diyne-15,17,18-trione?
The canonical SMILES for 16-[2-[6-[2-(15,17,18-trioxo-4,11-dioxa-1,14,16-triazabicyclo[12.3.1]octadeca-6,8-diyn-16-yl)ethoxy]hexa-2,4-diynoxy]ethyl]-4,11-dioxa-1,14,16-triazabicyclo[12.3.1]octadeca-6,8-diyne-15,17,18-trione is O=c1n(CCOCC#CC#CCOCCn2c(=O)n3c(=O)n(c2=O)CCOCC#CC#CCOCC3)c(=O)n2c(=O)n1CCOCC#CC#CCOCC2.
What is the InChIKey of 16-[2-[6-[2-(15,17,18-trioxo-4,11-dioxa-1,14,16-triazabicyclo[12.3.1]octadeca-6,8-diyn-16-yl)ethoxy]hexa-2,4-diynoxy]ethyl]-4,11-dioxa-1,14,16-triazabicyclo[12.3.1]octadeca-6,8-diyne-15,17,18-trione?
The InChIKey is FHWDUNWWQOBPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N6O12/c43-31-37-13-25-49-19-7-1-2-8-20-50-26-14-38(31)34(46)41(33(37)45)17-29-53-23-11-5-6-12-24-54-30-18-42-35(47)39-15-27-51-21-9-3-4-10-22-52-28-16-40(32(39)44)36(42)48/h13-30H2.
What are the key properties of 16-[2-[6-[2-(15,17,18-trioxo-4,11-dioxa-1,14,16-triazabicyclo[12.3.1]octadeca-6,8-diyn-16-yl)ethoxy]hexa-2,4-diynoxy]ethyl]-4,11-dioxa-1,14,16-triazabicyclo[12.3.1]octadeca-6,8-diyne-15,17,18-trione?
16-[2-[6-[2-(15,17,18-trioxo-4,11-dioxa-1,14,16-triazabicyclo[12.3.1]octadeca-6,8-diyn-16-yl)ethoxy]hexa-2,4-diynoxy]ethyl]-4,11-dioxa-1,14,16-triazabicyclo[12.3.1]octadeca-6,8-diyne-15,17,18-trione has a molecular weight of 744.71 g/mol, XLogP of -4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[2-[6-[2-(15,17,18-trioxo-4,11-dioxa-1,14,16-triazabicyclo[12.3.1]octadeca-6,8-diyn-16-yl)ethoxy]hexa-2,4-diynoxy]ethyl]-4,11-dioxa-1,14,16-triazabicyclo[12.3.1]octadeca-6,8-diyne-15,17,18-trione is sourced from PubChem (CID 102580404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).