3-azaniumylpropyl-[2-(2,3-diacetyloxypropylamino)-2-oxoethyl]azanium

C12H25N3O5+2 — CID 20646579

IUPAC3-azaniumylpropyl-[2-(2,3-diacetyloxypropylamino)-2-oxoethyl]azanium
SMILESCC(=O)OCC(CNC(=O)C[NH2+]CCC[NH3+])OC(C)=O
InChIInChI=1S/C12H23N3O5/c1-9(16)19-8-11(20-10(2)17)6-15-12(18)7-14-5-3-4-13/h11,14H,3-8,13H2,1-2H3,(H,15,18)/p+2
InChIKeyQSSWYNNMTODCEJ-UHFFFAOYSA-P
MW291.35 g/mol
LogP-3.21
Rot. Bonds10

About 3-azaniumylpropyl-[2-(2,3-diacetyloxypropylamino)-2-oxoethyl]azanium

3-azaniumylpropyl-[2-(2,3-diacetyloxypropylamino)-2-oxoethyl]azanium (PubChem CID 20646579) has the molecular formula C12H25N3O5+2 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-azaniumylpropyl-[2-(2,3-diacetyloxypropylamino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name3-azaniumylpropyl-[2-(2,3-diacetyloxypropylamino)-2-oxoethyl]azanium
PubChem CID20646579
Molecular FormulaC12H25N3O5+2
Molecular Weight291.35 g/mol
Exact Mass291.18
IUPAC Name3-azaniumylpropyl-[2-(2,3-diacetyloxypropylamino)-2-oxoethyl]azanium
SMILESCC(=O)OCC(CNC(=O)C[NH2+]CCC[NH3+])OC(C)=O
InChIInChI=1S/C12H23N3O5/c1-9(16)19-8-11(20-10(2)17)6-15-12(18)7-14-5-3-4-13/h11,14H,3-8,13H2,1-2H3,(H,15,18)/p+2
InChIKeyQSSWYNNMTODCEJ-UHFFFAOYSA-P
XLogP-3.21
TPSA125.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 5-3.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-azaniumylpropyl-[2-(2,3-diacetyloxypropylamino)-2-oxoethyl]azanium?
The IUPAC name of 3-azaniumylpropyl-[2-(2,3-diacetyloxypropylamino)-2-oxoethyl]azanium (CID 20646579) is 3-azaniumylpropyl-[2-(2,3-diacetyloxypropylamino)-2-oxoethyl]azanium.
What is the SMILES notation for 3-azaniumylpropyl-[2-(2,3-diacetyloxypropylamino)-2-oxoethyl]azanium?
The canonical SMILES for 3-azaniumylpropyl-[2-(2,3-diacetyloxypropylamino)-2-oxoethyl]azanium is CC(=O)OCC(CNC(=O)C[NH2+]CCC[NH3+])OC(C)=O.
What is the InChIKey of 3-azaniumylpropyl-[2-(2,3-diacetyloxypropylamino)-2-oxoethyl]azanium?
The InChIKey is QSSWYNNMTODCEJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C12H23N3O5/c1-9(16)19-8-11(20-10(2)17)6-15-12(18)7-14-5-3-4-13/h11,14H,3-8,13H2,1-2H3,(H,15,18)/p+2.
What are the key properties of 3-azaniumylpropyl-[2-(2,3-diacetyloxypropylamino)-2-oxoethyl]azanium?
3-azaniumylpropyl-[2-(2,3-diacetyloxypropylamino)-2-oxoethyl]azanium has a molecular weight of 291.35 g/mol, XLogP of -3.21, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azaniumylpropyl-[2-(2,3-diacetyloxypropylamino)-2-oxoethyl]azanium is sourced from PubChem (CID 20646579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).