deuteride;[[dimethyl(2-propoxyethyl)azaniumyl]methylamino]-[(trimethylazaniumyl)methylamino]methanolate

C13H34N4O2 — CID 90801775

IUPACdeuteride;[[dimethyl(2-propoxyethyl)azaniumyl]methylamino]-[(trimethylazaniumyl)methylamino]methanolate
SMILESCCCOCC[N+](C)(C)CNC([O-])NC[N+](C)(C)C.[2H-]
InChIInChI=1S/C13H33N4O2.H/c1-7-9-19-10-8-17(5,6)12-15-13(18)14-11-16(2,3)4;/h13-15H,7-12H2,1-6H3;/q+1;-1/i;1+1
InChIKeyZVEZTARYDYZOTL-IEOVAKBOSA-N
MW279.45 g/mol
LogP-0.95
Rot. Bonds11

About deuteride;[[dimethyl(2-propoxyethyl)azaniumyl]methylamino]-[(trimethylazaniumyl)methylamino]methanolate

deuteride;[[dimethyl(2-propoxyethyl)azaniumyl]methylamino]-[(trimethylazaniumyl)methylamino]methanolate (PubChem CID 90801775) has the molecular formula C13H34N4O2 and a molecular weight of 279.45 g/mol. Its IUPAC name is deuteride;[[dimethyl(2-propoxyethyl)azaniumyl]methylamino]-[(trimethylazaniumyl)methylamino]methanolate.

Molecular Properties

Compound Namedeuteride;[[dimethyl(2-propoxyethyl)azaniumyl]methylamino]-[(trimethylazaniumyl)methylamino]methanolate
PubChem CID90801775
Molecular FormulaC13H34N4O2
Molecular Weight279.45 g/mol
Exact Mass279.27
IUPAC Namedeuteride;[[dimethyl(2-propoxyethyl)azaniumyl]methylamino]-[(trimethylazaniumyl)methylamino]methanolate
SMILESCCCOCC[N+](C)(C)CNC([O-])NC[N+](C)(C)C.[2H-]
InChIInChI=1S/C13H33N4O2.H/c1-7-9-19-10-8-17(5,6)12-15-13(18)14-11-16(2,3)4;/h13-15H,7-12H2,1-6H3;/q+1;-1/i;1+1
InChIKeyZVEZTARYDYZOTL-IEOVAKBOSA-N
XLogP-0.95
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of deuteride;[[dimethyl(2-propoxyethyl)azaniumyl]methylamino]-[(trimethylazaniumyl)methylamino]methanolate?
The IUPAC name of deuteride;[[dimethyl(2-propoxyethyl)azaniumyl]methylamino]-[(trimethylazaniumyl)methylamino]methanolate (CID 90801775) is deuteride;[[dimethyl(2-propoxyethyl)azaniumyl]methylamino]-[(trimethylazaniumyl)methylamino]methanolate.
What is the SMILES notation for deuteride;[[dimethyl(2-propoxyethyl)azaniumyl]methylamino]-[(trimethylazaniumyl)methylamino]methanolate?
The canonical SMILES for deuteride;[[dimethyl(2-propoxyethyl)azaniumyl]methylamino]-[(trimethylazaniumyl)methylamino]methanolate is CCCOCC[N+](C)(C)CNC([O-])NC[N+](C)(C)C.[2H-].
What is the InChIKey of deuteride;[[dimethyl(2-propoxyethyl)azaniumyl]methylamino]-[(trimethylazaniumyl)methylamino]methanolate?
The InChIKey is ZVEZTARYDYZOTL-IEOVAKBOSA-N. The full InChI is InChI=1S/C13H33N4O2.H/c1-7-9-19-10-8-17(5,6)12-15-13(18)14-11-16(2,3)4;/h13-15H,7-12H2,1-6H3;/q+1;-1/i;1+1.
What are the key properties of deuteride;[[dimethyl(2-propoxyethyl)azaniumyl]methylamino]-[(trimethylazaniumyl)methylamino]methanolate?
deuteride;[[dimethyl(2-propoxyethyl)azaniumyl]methylamino]-[(trimethylazaniumyl)methylamino]methanolate has a molecular weight of 279.45 g/mol, XLogP of -0.95, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for deuteride;[[dimethyl(2-propoxyethyl)azaniumyl]methylamino]-[(trimethylazaniumyl)methylamino]methanolate is sourced from PubChem (CID 90801775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).