3-[3,5-bis(3-oxopropyl)-1,3,5-triazinan-1-yl]propanal

C12H21N3O3 — CID 150204352

IUPAC3-[3,5-bis(3-oxopropyl)-1,3,5-triazinan-1-yl]propanal
SMILESO=CCCN1CN(CCC=O)CN(CCC=O)C1
InChIInChI=1S/C12H21N3O3/c16-7-1-4-13-10-14(5-2-8-17)12-15(11-13)6-3-9-18/h7-9H,1-6,10-12H2
InChIKeyFQDVQFIFNJNILT-UHFFFAOYSA-N
MW255.32 g/mol
LogP-0.45
Rot. Bonds9

About 3-[3,5-bis(3-oxopropyl)-1,3,5-triazinan-1-yl]propanal

3-[3,5-bis(3-oxopropyl)-1,3,5-triazinan-1-yl]propanal (PubChem CID 150204352) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-[3,5-bis(3-oxopropyl)-1,3,5-triazinan-1-yl]propanal.

Molecular Properties

Compound Name3-[3,5-bis(3-oxopropyl)-1,3,5-triazinan-1-yl]propanal
PubChem CID150204352
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name3-[3,5-bis(3-oxopropyl)-1,3,5-triazinan-1-yl]propanal
SMILESO=CCCN1CN(CCC=O)CN(CCC=O)C1
InChIInChI=1S/C12H21N3O3/c16-7-1-4-13-10-14(5-2-8-17)12-15(11-13)6-3-9-18/h7-9H,1-6,10-12H2
InChIKeyFQDVQFIFNJNILT-UHFFFAOYSA-N
XLogP-0.45
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 5-0.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(3-oxopropyl)-1,3,5-triazinan-1-yl]propanal?
The IUPAC name of 3-[3,5-bis(3-oxopropyl)-1,3,5-triazinan-1-yl]propanal (CID 150204352) is 3-[3,5-bis(3-oxopropyl)-1,3,5-triazinan-1-yl]propanal.
What is the SMILES notation for 3-[3,5-bis(3-oxopropyl)-1,3,5-triazinan-1-yl]propanal?
The canonical SMILES for 3-[3,5-bis(3-oxopropyl)-1,3,5-triazinan-1-yl]propanal is O=CCCN1CN(CCC=O)CN(CCC=O)C1.
What is the InChIKey of 3-[3,5-bis(3-oxopropyl)-1,3,5-triazinan-1-yl]propanal?
The InChIKey is FQDVQFIFNJNILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c16-7-1-4-13-10-14(5-2-8-17)12-15(11-13)6-3-9-18/h7-9H,1-6,10-12H2.
What are the key properties of 3-[3,5-bis(3-oxopropyl)-1,3,5-triazinan-1-yl]propanal?
3-[3,5-bis(3-oxopropyl)-1,3,5-triazinan-1-yl]propanal has a molecular weight of 255.32 g/mol, XLogP of -0.45, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(3-oxopropyl)-1,3,5-triazinan-1-yl]propanal is sourced from PubChem (CID 150204352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).