1,3,5-tris[3-(3-ethylhexoxy)propyl]-1,3,5-triazinane

C36H75N3O3 — CID 22661655

IUPAC1,3,5-tris[3-(3-ethylhexoxy)propyl]-1,3,5-triazinane
SMILESCCCC(CC)CCOCCCN1CN(CCCOCCC(CC)CCC)CN(CCCOCCC(CC)CCC)C1
InChIInChI=1S/C36H75N3O3/c1-7-16-34(10-4)19-28-40-25-13-22-37-31-38(23-14-26-41-29-20-35(11-5)17-8-2)33-39(32-37)24-15-27-42-30-21-36(12-6)18-9-3/h34-36H,7-33H2,1-6H3
InChIKeyHVZLFUMGDDUBJA-UHFFFAOYSA-N
MW598.01 g/mol
LogP8.65
Rot. Bonds30

About 1,3,5-tris[3-(3-ethylhexoxy)propyl]-1,3,5-triazinane

1,3,5-tris[3-(3-ethylhexoxy)propyl]-1,3,5-triazinane (PubChem CID 22661655) has the molecular formula C36H75N3O3 and a molecular weight of 598.01 g/mol. Its IUPAC name is 1,3,5-tris[3-(3-ethylhexoxy)propyl]-1,3,5-triazinane.

Molecular Properties

Compound Name1,3,5-tris[3-(3-ethylhexoxy)propyl]-1,3,5-triazinane
PubChem CID22661655
Molecular FormulaC36H75N3O3
Molecular Weight598.01 g/mol
Exact Mass597.58
IUPAC Name1,3,5-tris[3-(3-ethylhexoxy)propyl]-1,3,5-triazinane
SMILESCCCC(CC)CCOCCCN1CN(CCCOCCC(CC)CCC)CN(CCCOCCC(CC)CCC)C1
InChIInChI=1S/C36H75N3O3/c1-7-16-34(10-4)19-28-40-25-13-22-37-31-38(23-14-26-41-29-20-35(11-5)17-8-2)33-39(32-37)24-15-27-42-30-21-36(12-6)18-9-3/h34-36H,7-33H2,1-6H3
InChIKeyHVZLFUMGDDUBJA-UHFFFAOYSA-N
XLogP8.65
TPSA37.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.01
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-tris(2-butoxyethyl)-1,3,5-triazinane
CID 142761173
1-[3-(2-hexan-3-yloxyethoxy)propyl]-4-methylpiperazine
CID 139481708
ethane;3-ethyl-1-(methoxymethoxy)hexane
CID 145144305
2-[2-(5-ethyloctoxy)ethoxy]ethanol
CID 176653109
2-[2-[2-[2-(7-ethyldecoxy)ethoxy]ethoxy]ethoxy]ethanol
CID 176652982
3-(3-ethyldecoxy)propan-1-ol
CID 22044187
2-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]pentan-1-ol
CID 104568624
4-butoxy-2-ethyl-N-(2-methylpropyl)butan-1-amine
CID 62514326
4-ethylheptane;methane
CID 143165373
4-[4-(2-ethylpentoxy)butoxy]butan-1-ol
CID 90192987
3-ethyl-1-(1-methoxyethoxy)hexane
CID 145144290
1,5-dipropoxy-3-(2-propoxyethyl)pentane
CID 58572257

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[3-(3-ethylhexoxy)propyl]-1,3,5-triazinane?
The IUPAC name of 1,3,5-tris[3-(3-ethylhexoxy)propyl]-1,3,5-triazinane (CID 22661655) is 1,3,5-tris[3-(3-ethylhexoxy)propyl]-1,3,5-triazinane.
What is the SMILES notation for 1,3,5-tris[3-(3-ethylhexoxy)propyl]-1,3,5-triazinane?
The canonical SMILES for 1,3,5-tris[3-(3-ethylhexoxy)propyl]-1,3,5-triazinane is CCCC(CC)CCOCCCN1CN(CCCOCCC(CC)CCC)CN(CCCOCCC(CC)CCC)C1.
What is the InChIKey of 1,3,5-tris[3-(3-ethylhexoxy)propyl]-1,3,5-triazinane?
The InChIKey is HVZLFUMGDDUBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H75N3O3/c1-7-16-34(10-4)19-28-40-25-13-22-37-31-38(23-14-26-41-29-20-35(11-5)17-8-2)33-39(32-37)24-15-27-42-30-21-36(12-6)18-9-3/h34-36H,7-33H2,1-6H3.
What are the key properties of 1,3,5-tris[3-(3-ethylhexoxy)propyl]-1,3,5-triazinane?
1,3,5-tris[3-(3-ethylhexoxy)propyl]-1,3,5-triazinane has a molecular weight of 598.01 g/mol, XLogP of 8.65, 30 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[3-(3-ethylhexoxy)propyl]-1,3,5-triazinane is sourced from PubChem (CID 22661655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).