4,5,6-tris(1,3-benzodioxol-5-ylmethyl)triazinane

C27H27N3O6 — CID 141179361

IUPAC4,5,6-tris(1,3-benzodioxol-5-ylmethyl)triazinane
SMILESc1cc2c(cc1CC1NNNC(Cc3ccc4c(c3)OCO4)C1Cc1ccc3c(c1)OCO3)OCO2
InChIInChI=1S/C27H27N3O6/c1-4-22-25(34-13-31-22)10-16(1)7-19-20(8-17-2-5-23-26(11-17)35-14-32-23)28-30-29-21(19)9-18-3-6-24-27(12-18)36-15-33-24/h1-6,10-12,19-21,28-30H,7-9,13-15H2
InChIKeyOSQKMAACAOUTPM-UHFFFAOYSA-N
MW489.53 g/mol
LogP2.87
Rot. Bonds6

About 4,5,6-tris(1,3-benzodioxol-5-ylmethyl)triazinane

4,5,6-tris(1,3-benzodioxol-5-ylmethyl)triazinane (PubChem CID 141179361) has the molecular formula C27H27N3O6 and a molecular weight of 489.53 g/mol. Its IUPAC name is 4,5,6-tris(1,3-benzodioxol-5-ylmethyl)triazinane.

Molecular Properties

Compound Name4,5,6-tris(1,3-benzodioxol-5-ylmethyl)triazinane
PubChem CID141179361
Molecular FormulaC27H27N3O6
Molecular Weight489.53 g/mol
Exact Mass489.19
IUPAC Name4,5,6-tris(1,3-benzodioxol-5-ylmethyl)triazinane
SMILESc1cc2c(cc1CC1NNNC(Cc3ccc4c(c3)OCO4)C1Cc1ccc3c(c1)OCO3)OCO2
InChIInChI=1S/C27H27N3O6/c1-4-22-25(34-13-31-22)10-16(1)7-19-20(8-17-2-5-23-26(11-17)35-14-32-23)28-30-29-21(19)9-18-3-6-24-27(12-18)36-15-33-24/h1-6,10-12,19-21,28-30H,7-9,13-15H2
InChIKeyOSQKMAACAOUTPM-UHFFFAOYSA-N
XLogP2.87
TPSA91.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)piperidine
CID 17039498
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734
5,6-bis(1,3-benzodioxol-5-yl)-11,12-bis(1,3-benzodioxol-5-ylmethyl)-2,9,13-trioxatricyclo[8.2.1.04,7]tridecane
CID 102344899
5-[[(3S,4S)-4-(1,3-benzodioxol-5-ylmethyl)-2-methoxyoxolan-3-yl]methyl]-1,3-benzodioxole
CID 59800034
(3R,4R,5S,6R)-2-(1,3-benzodioxol-5-ylmethyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 25183244
5-(1,3-benzodioxol-5-ylmethyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3741392
3-(1,3-benzodioxol-5-ylmethyl)pyrrolidine-2,5-dione
CID 82159047
cis-(1R,2S)-2-(1,3-benzodioxol-5-ylmethyl)cyclohexan-1-amine
CID 10633393
5-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 584644
2-(1,3-benzodioxol-5-ylmethyl)indene-1,3-dione
CID 171384168
5-[[(2S,3R,4R)-4-(1,3-benzodioxol-5-ylmethyl)-2-ethoxyoxolan-3-yl]methyl]-1,3-benzodioxole
CID 162953579
5-(2-chloroethyl)-1,3-benzodioxole
CID 15815969

Frequently Asked Questions

What is the IUPAC name of 4,5,6-tris(1,3-benzodioxol-5-ylmethyl)triazinane?
The IUPAC name of 4,5,6-tris(1,3-benzodioxol-5-ylmethyl)triazinane (CID 141179361) is 4,5,6-tris(1,3-benzodioxol-5-ylmethyl)triazinane.
What is the SMILES notation for 4,5,6-tris(1,3-benzodioxol-5-ylmethyl)triazinane?
The canonical SMILES for 4,5,6-tris(1,3-benzodioxol-5-ylmethyl)triazinane is c1cc2c(cc1CC1NNNC(Cc3ccc4c(c3)OCO4)C1Cc1ccc3c(c1)OCO3)OCO2.
What is the InChIKey of 4,5,6-tris(1,3-benzodioxol-5-ylmethyl)triazinane?
The InChIKey is OSQKMAACAOUTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O6/c1-4-22-25(34-13-31-22)10-16(1)7-19-20(8-17-2-5-23-26(11-17)35-14-32-23)28-30-29-21(19)9-18-3-6-24-27(12-18)36-15-33-24/h1-6,10-12,19-21,28-30H,7-9,13-15H2.
What are the key properties of 4,5,6-tris(1,3-benzodioxol-5-ylmethyl)triazinane?
4,5,6-tris(1,3-benzodioxol-5-ylmethyl)triazinane has a molecular weight of 489.53 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-tris(1,3-benzodioxol-5-ylmethyl)triazinane is sourced from PubChem (CID 141179361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).