ethane;1,3,5-tris[3-(dibutylamino)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione

C38H78N6O6 — CID 142609428

IUPACethane;1,3,5-tris[3-(dibutylamino)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC.CCCCN(CCCC)CC(O)Cn1c(=O)n(CC(O)CN(CCCC)CCCC)c(=O)n(CC(O)CN(CCCC)CCCC)c1=O
InChIInChI=1S/C36H72N6O6.C2H6/c1-7-13-19-37(20-14-8-2)25-31(43)28-40-34(46)41(29-32(44)26-38(21-15-9-3)22-16-10-4)36(48)42(35(40)47)30-33(45)27-39(23-17-11-5)24-18-12-6;1-2/h31-33,43-45H,7-30H2,1-6H3;1-2H3
InChIKeyDYZGJGVRSJWDFI-UHFFFAOYSA-N
MW715.08 g/mol
LogP3.99
Rot. Bonds30

About ethane;1,3,5-tris[3-(dibutylamino)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione

ethane;1,3,5-tris[3-(dibutylamino)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 142609428) has the molecular formula C38H78N6O6 and a molecular weight of 715.08 g/mol. Its IUPAC name is ethane;1,3,5-tris[3-(dibutylamino)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Nameethane;1,3,5-tris[3-(dibutylamino)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID142609428
Molecular FormulaC38H78N6O6
Molecular Weight715.08 g/mol
Exact Mass714.60
IUPAC Nameethane;1,3,5-tris[3-(dibutylamino)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC.CCCCN(CCCC)CC(O)Cn1c(=O)n(CC(O)CN(CCCC)CCCC)c(=O)n(CC(O)CN(CCCC)CCCC)c1=O
InChIInChI=1S/C36H72N6O6.C2H6/c1-7-13-19-37(20-14-8-2)25-31(43)28-40-34(46)41(29-32(44)26-38(21-15-9-3)22-16-10-4)36(48)42(35(40)47)30-33(45)27-39(23-17-11-5)24-18-12-6;1-2/h31-33,43-45H,7-30H2,1-6H3;1-2H3
InChIKeyDYZGJGVRSJWDFI-UHFFFAOYSA-N
XLogP3.99
TPSA136.41 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.08
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(2-hydroxypropyl)-
CID 11120211
1,3,5-Tris[3-(diethylamino)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione
CID 4110217
1,3,5-Tris[3-(dimethylamino)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione
CID 4278551
1,3,5-Tris(2-hydroxybutyl)-1,3,5-triazinane-2,4,6-trione
CID 20399571
1,3-Bis(2-hydroxypropyl)-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 53679178
1-(Hydroxymethyl)-3,5-bis(2-hydroxypropyl)-1,3,5-triazinane-2,4,6-trione
CID 53785353
1-(1-Hydroxyethyl)-3-(2-hydroxypropyl)-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 70955934
1-(Hydroxymethyl)-3-(2-hydroxypropyl)-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 71012003
1-(1-Hydroxyethyl)-3,5-bis(2-hydroxypropyl)-1,3,5-triazinane-2,4,6-trione
CID 71123174
1,3,5-Tris[2-hydroxy-3-[methyl(octyl)amino]propyl]-1,3,5-triazinane-2,4,6-trione
CID 86278987
1,3,5-Tris[3-[dodecyl(methyl)amino]-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione
CID 86278988
1,3,5-Tris[2-hydroxy-3-[methyl(octadecyl)amino]propyl]-1,3,5-triazinane-2,4,6-trione
CID 86278989

Frequently Asked Questions

What is the IUPAC name of ethane;1,3,5-tris[3-(dibutylamino)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of ethane;1,3,5-tris[3-(dibutylamino)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione (CID 142609428) is ethane;1,3,5-tris[3-(dibutylamino)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for ethane;1,3,5-tris[3-(dibutylamino)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for ethane;1,3,5-tris[3-(dibutylamino)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione is CC.CCCCN(CCCC)CC(O)Cn1c(=O)n(CC(O)CN(CCCC)CCCC)c(=O)n(CC(O)CN(CCCC)CCCC)c1=O.
What is the InChIKey of ethane;1,3,5-tris[3-(dibutylamino)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is DYZGJGVRSJWDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72N6O6.C2H6/c1-7-13-19-37(20-14-8-2)25-31(43)28-40-34(46)41(29-32(44)26-38(21-15-9-3)22-16-10-4)36(48)42(35(40)47)30-33(45)27-39(23-17-11-5)24-18-12-6;1-2/h31-33,43-45H,7-30H2,1-6H3;1-2H3.
What are the key properties of ethane;1,3,5-tris[3-(dibutylamino)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione?
ethane;1,3,5-tris[3-(dibutylamino)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 715.08 g/mol, XLogP of 3.99, 30 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,3,5-tris[3-(dibutylamino)-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 142609428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).