1,3,5-tris(2-piperazin-1-ylethyl)-1,3,5-triazinane

C21H45N9 — CID 59307212

IUPAC1,3,5-tris(2-piperazin-1-ylethyl)-1,3,5-triazinane
SMILESC1CN(CCN2CN(CCN3CCNCC3)CN(CCN3CCNCC3)C2)CCN1
InChIInChI=1S/C21H45N9/c1-7-25(8-2-22-1)13-16-28-19-29(17-14-26-9-3-23-4-10-26)21-30(20-28)18-15-27-11-5-24-6-12-27/h22-24H,1-21H2
InChIKeyJHLUTBDSZHNAAJ-UHFFFAOYSA-N
MW423.65 g/mol
LogP-2.51
Rot. Bonds9

About 1,3,5-tris(2-piperazin-1-ylethyl)-1,3,5-triazinane

1,3,5-tris(2-piperazin-1-ylethyl)-1,3,5-triazinane (PubChem CID 59307212) has the molecular formula C21H45N9 and a molecular weight of 423.65 g/mol. Its IUPAC name is 1,3,5-tris(2-piperazin-1-ylethyl)-1,3,5-triazinane.

Molecular Properties

Compound Name1,3,5-tris(2-piperazin-1-ylethyl)-1,3,5-triazinane
PubChem CID59307212
Molecular FormulaC21H45N9
Molecular Weight423.65 g/mol
Exact Mass423.38
IUPAC Name1,3,5-tris(2-piperazin-1-ylethyl)-1,3,5-triazinane
SMILESC1CN(CCN2CN(CCN3CCNCC3)CN(CCN3CCNCC3)C2)CCN1
InChIInChI=1S/C21H45N9/c1-7-25(8-2-22-1)13-16-28-19-29(17-14-26-9-3-23-4-10-26)21-30(20-28)18-15-27-11-5-24-6-12-27/h22-24H,1-21H2
InChIKeyJHLUTBDSZHNAAJ-UHFFFAOYSA-N
XLogP-2.51
TPSA55.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.65
LogP ≤ 5-2.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(2-piperazin-1-ylethyl)-1,3,5-triazinane?
The IUPAC name of 1,3,5-tris(2-piperazin-1-ylethyl)-1,3,5-triazinane (CID 59307212) is 1,3,5-tris(2-piperazin-1-ylethyl)-1,3,5-triazinane.
What is the SMILES notation for 1,3,5-tris(2-piperazin-1-ylethyl)-1,3,5-triazinane?
The canonical SMILES for 1,3,5-tris(2-piperazin-1-ylethyl)-1,3,5-triazinane is C1CN(CCN2CN(CCN3CCNCC3)CN(CCN3CCNCC3)C2)CCN1.
What is the InChIKey of 1,3,5-tris(2-piperazin-1-ylethyl)-1,3,5-triazinane?
The InChIKey is JHLUTBDSZHNAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H45N9/c1-7-25(8-2-22-1)13-16-28-19-29(17-14-26-9-3-23-4-10-26)21-30(20-28)18-15-27-11-5-24-6-12-27/h22-24H,1-21H2.
What are the key properties of 1,3,5-tris(2-piperazin-1-ylethyl)-1,3,5-triazinane?
1,3,5-tris(2-piperazin-1-ylethyl)-1,3,5-triazinane has a molecular weight of 423.65 g/mol, XLogP of -2.51, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(2-piperazin-1-ylethyl)-1,3,5-triazinane is sourced from PubChem (CID 59307212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).