bis(3-amino-3-oxopropyl)-dimethylazanium

C8H18N3O2+ — CID 59019173

IUPACbis(3-amino-3-oxopropyl)-dimethylazanium
SMILESC[N+](C)(CCC(N)=O)CCC(N)=O
InChIInChI=1S/C8H17N3O2/c1-11(2,5-3-7(9)12)6-4-8(10)13/h3-6H2,1-2H3,(H3-,9,10,12,13)/p+1
InChIKeyMGEAJBKXSDUEPK-UHFFFAOYSA-O
MW188.25 g/mol
LogP-1.19
Rot. Bonds6

About bis(3-amino-3-oxopropyl)-dimethylazanium

bis(3-amino-3-oxopropyl)-dimethylazanium (PubChem CID 59019173) has the molecular formula C8H18N3O2+ and a molecular weight of 188.25 g/mol. Its IUPAC name is bis(3-amino-3-oxopropyl)-dimethylazanium.

Molecular Properties

Compound Namebis(3-amino-3-oxopropyl)-dimethylazanium
PubChem CID59019173
Molecular FormulaC8H18N3O2+
Molecular Weight188.25 g/mol
Exact Mass188.14
IUPAC Namebis(3-amino-3-oxopropyl)-dimethylazanium
SMILESC[N+](C)(CCC(N)=O)CCC(N)=O
InChIInChI=1S/C8H17N3O2/c1-11(2,5-3-7(9)12)6-4-8(10)13/h3-6H2,1-2H3,(H3-,9,10,12,13)/p+1
InChIKeyMGEAJBKXSDUEPK-UHFFFAOYSA-O
XLogP-1.19
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(3-amino-3-oxopropyl)-dimethylazanium?
The IUPAC name of bis(3-amino-3-oxopropyl)-dimethylazanium (CID 59019173) is bis(3-amino-3-oxopropyl)-dimethylazanium.
What is the SMILES notation for bis(3-amino-3-oxopropyl)-dimethylazanium?
The canonical SMILES for bis(3-amino-3-oxopropyl)-dimethylazanium is C[N+](C)(CCC(N)=O)CCC(N)=O.
What is the InChIKey of bis(3-amino-3-oxopropyl)-dimethylazanium?
The InChIKey is MGEAJBKXSDUEPK-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H17N3O2/c1-11(2,5-3-7(9)12)6-4-8(10)13/h3-6H2,1-2H3,(H3-,9,10,12,13)/p+1.
What are the key properties of bis(3-amino-3-oxopropyl)-dimethylazanium?
bis(3-amino-3-oxopropyl)-dimethylazanium has a molecular weight of 188.25 g/mol, XLogP of -1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-amino-3-oxopropyl)-dimethylazanium is sourced from PubChem (CID 59019173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).