3-[3,5-bis(2-ethylhexyl)-1,3,5-triazinan-1-yl]-N,N-dimethylpropan-1-amine

C24H52N4 — CID 19758493

IUPAC3-[3,5-bis(2-ethylhexyl)-1,3,5-triazinan-1-yl]-N,N-dimethylpropan-1-amine
SMILESCCCCC(CC)CN1CN(CCCN(C)C)CN(CC(CC)CCCC)C1
InChIInChI=1S/C24H52N4/c1-7-11-14-23(9-3)18-27-20-26(17-13-16-25(5)6)21-28(22-27)19-24(10-4)15-12-8-2/h23-24H,7-22H2,1-6H3
InChIKeyOQYKZPUJPRQBQF-UHFFFAOYSA-N
MW396.71 g/mol
LogP5.16
Rot. Bonds16

About 3-[3,5-bis(2-ethylhexyl)-1,3,5-triazinan-1-yl]-N,N-dimethylpropan-1-amine

3-[3,5-bis(2-ethylhexyl)-1,3,5-triazinan-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 19758493) has the molecular formula C24H52N4 and a molecular weight of 396.71 g/mol. Its IUPAC name is 3-[3,5-bis(2-ethylhexyl)-1,3,5-triazinan-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[3,5-bis(2-ethylhexyl)-1,3,5-triazinan-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID19758493
Molecular FormulaC24H52N4
Molecular Weight396.71 g/mol
Exact Mass396.42
IUPAC Name3-[3,5-bis(2-ethylhexyl)-1,3,5-triazinan-1-yl]-N,N-dimethylpropan-1-amine
SMILESCCCCC(CC)CN1CN(CCCN(C)C)CN(CC(CC)CCCC)C1
InChIInChI=1S/C24H52N4/c1-7-11-14-23(9-3)18-27-20-26(17-13-16-25(5)6)21-28(22-27)19-24(10-4)15-12-8-2/h23-24H,7-22H2,1-6H3
InChIKeyOQYKZPUJPRQBQF-UHFFFAOYSA-N
XLogP5.16
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.71
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(2-ethylhexyl)-1,3,5-triazinan-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[3,5-bis(2-ethylhexyl)-1,3,5-triazinan-1-yl]-N,N-dimethylpropan-1-amine (CID 19758493) is 3-[3,5-bis(2-ethylhexyl)-1,3,5-triazinan-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[3,5-bis(2-ethylhexyl)-1,3,5-triazinan-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[3,5-bis(2-ethylhexyl)-1,3,5-triazinan-1-yl]-N,N-dimethylpropan-1-amine is CCCCC(CC)CN1CN(CCCN(C)C)CN(CC(CC)CCCC)C1.
What is the InChIKey of 3-[3,5-bis(2-ethylhexyl)-1,3,5-triazinan-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is OQYKZPUJPRQBQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H52N4/c1-7-11-14-23(9-3)18-27-20-26(17-13-16-25(5)6)21-28(22-27)19-24(10-4)15-12-8-2/h23-24H,7-22H2,1-6H3.
What are the key properties of 3-[3,5-bis(2-ethylhexyl)-1,3,5-triazinan-1-yl]-N,N-dimethylpropan-1-amine?
3-[3,5-bis(2-ethylhexyl)-1,3,5-triazinan-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 396.71 g/mol, XLogP of 5.16, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(2-ethylhexyl)-1,3,5-triazinan-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 19758493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).