1,3,5-tris[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione

C36H72N6O6 — CID 155382460

IUPAC1,3,5-tris[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC(C)CN(CC(C)C)CC(O)Cn1c(=O)n(CC(O)CN(CC(C)C)CC(C)C)c(=O)n(CC(O)CN(CC(C)C)CC(C)C)c1=O
InChIInChI=1S/C36H72N6O6/c1-25(2)13-37(14-26(3)4)19-31(43)22-40-34(46)41(23-32(44)20-38(15-27(5)6)16-28(7)8)36(48)42(35(40)47)24-33(45)21-39(17-29(9)10)18-30(11)12/h25-33,43-45H,13-24H2,1-12H3
InChIKeyWJRXHEJHDQOQCJ-UHFFFAOYSA-N
MW685.01 g/mol
LogP2.10
Rot. Bonds24

About 1,3,5-tris[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione

1,3,5-tris[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 155382460) has the molecular formula C36H72N6O6 and a molecular weight of 685.01 g/mol. Its IUPAC name is 1,3,5-tris[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID155382460
Molecular FormulaC36H72N6O6
Molecular Weight685.01 g/mol
Exact Mass684.55
IUPAC Name1,3,5-tris[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione
SMILESCC(C)CN(CC(C)C)CC(O)Cn1c(=O)n(CC(O)CN(CC(C)C)CC(C)C)c(=O)n(CC(O)CN(CC(C)C)CC(C)C)c1=O
InChIInChI=1S/C36H72N6O6/c1-25(2)13-37(14-26(3)4)19-31(43)22-40-34(46)41(23-32(44)20-38(15-27(5)6)16-28(7)8)36(48)42(35(40)47)24-33(45)21-39(17-29(9)10)18-30(11)12/h25-33,43-45H,13-24H2,1-12H3
InChIKeyWJRXHEJHDQOQCJ-UHFFFAOYSA-N
XLogP2.10
TPSA136.41 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.01
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione (CID 155382460) is 1,3,5-tris[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione is CC(C)CN(CC(C)C)CC(O)Cn1c(=O)n(CC(O)CN(CC(C)C)CC(C)C)c(=O)n(CC(O)CN(CC(C)C)CC(C)C)c1=O.
What is the InChIKey of 1,3,5-tris[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is WJRXHEJHDQOQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72N6O6/c1-25(2)13-37(14-26(3)4)19-31(43)22-40-34(46)41(23-32(44)20-38(15-27(5)6)16-28(7)8)36(48)42(35(40)47)24-33(45)21-39(17-29(9)10)18-30(11)12/h25-33,43-45H,13-24H2,1-12H3.
What are the key properties of 1,3,5-tris[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 685.01 g/mol, XLogP of 2.10, 24 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[3-[bis(2-methylpropyl)amino]-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 155382460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).