3-[3,5-bis(3-hydrazinyl-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanehydrazide

C12H21N9O6 — CID 11773609

IUPAC3-[3,5-bis(3-hydrazinyl-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanehydrazide
SMILESNNC(=O)CCn1c(=O)n(CCC(=O)NN)c(=O)n(CCC(=O)NN)c1=O
InChIInChI=1S/C12H21N9O6/c13-16-7(22)1-4-19-10(25)20(5-2-8(23)17-14)12(27)21(11(19)26)6-3-9(24)18-15/h1-6,13-15H2,(H,16,22)(H,17,23)(H,18,24)
InChIKeyOHMMONILFHIRSU-UHFFFAOYSA-N
MW387.36 g/mol
LogP-5.69
Rot. Bonds9

About 3-[3,5-bis(3-hydrazinyl-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanehydrazide

3-[3,5-bis(3-hydrazinyl-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanehydrazide (PubChem CID 11773609) has the molecular formula C12H21N9O6 and a molecular weight of 387.36 g/mol. Its IUPAC name is 3-[3,5-bis(3-hydrazinyl-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanehydrazide.

Molecular Properties

Compound Name3-[3,5-bis(3-hydrazinyl-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanehydrazide
PubChem CID11773609
Molecular FormulaC12H21N9O6
Molecular Weight387.36 g/mol
Exact Mass387.16
IUPAC Name3-[3,5-bis(3-hydrazinyl-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanehydrazide
SMILESNNC(=O)CCn1c(=O)n(CCC(=O)NN)c(=O)n(CCC(=O)NN)c1=O
InChIInChI=1S/C12H21N9O6/c13-16-7(22)1-4-19-10(25)20(5-2-8(23)17-14)12(27)21(11(19)26)6-3-9(24)18-15/h1-6,13-15H2,(H,16,22)(H,17,23)(H,18,24)
InChIKeyOHMMONILFHIRSU-UHFFFAOYSA-N
XLogP-5.69
TPSA231.36 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500387.36
LogP ≤ 5-5.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(3-hydrazinyl-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanehydrazide?
The IUPAC name of 3-[3,5-bis(3-hydrazinyl-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanehydrazide (CID 11773609) is 3-[3,5-bis(3-hydrazinyl-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanehydrazide.
What is the SMILES notation for 3-[3,5-bis(3-hydrazinyl-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanehydrazide?
The canonical SMILES for 3-[3,5-bis(3-hydrazinyl-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanehydrazide is NNC(=O)CCn1c(=O)n(CCC(=O)NN)c(=O)n(CCC(=O)NN)c1=O.
What is the InChIKey of 3-[3,5-bis(3-hydrazinyl-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanehydrazide?
The InChIKey is OHMMONILFHIRSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N9O6/c13-16-7(22)1-4-19-10(25)20(5-2-8(23)17-14)12(27)21(11(19)26)6-3-9(24)18-15/h1-6,13-15H2,(H,16,22)(H,17,23)(H,18,24).
What are the key properties of 3-[3,5-bis(3-hydrazinyl-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanehydrazide?
3-[3,5-bis(3-hydrazinyl-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanehydrazide has a molecular weight of 387.36 g/mol, XLogP of -5.69, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(3-hydrazinyl-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanehydrazide is sourced from PubChem (CID 11773609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).