trimethyl-[1-[2-(trimethylazaniumyl)propoxy]propan-2-yl]azanium

C12H30N2O+2 — CID 130339607

IUPACtrimethyl-[1-[2-(trimethylazaniumyl)propoxy]propan-2-yl]azanium
SMILESCC(COCC(C)[N+](C)(C)C)[N+](C)(C)C
InChIInChI=1S/C12H30N2O/c1-11(13(3,4)5)9-15-10-12(2)14(6,7)8/h11-12H,9-10H2,1-8H3/q+2
InChIKeySTXYNLVNMYXVPV-UHFFFAOYSA-N
MW218.38 g/mol
LogP1.19
Rot. Bonds6

About trimethyl-[1-[2-(trimethylazaniumyl)propoxy]propan-2-yl]azanium

trimethyl-[1-[2-(trimethylazaniumyl)propoxy]propan-2-yl]azanium (PubChem CID 130339607) has the molecular formula C12H30N2O+2 and a molecular weight of 218.38 g/mol. Its IUPAC name is trimethyl-[1-[2-(trimethylazaniumyl)propoxy]propan-2-yl]azanium.

Molecular Properties

Compound Nametrimethyl-[1-[2-(trimethylazaniumyl)propoxy]propan-2-yl]azanium
PubChem CID130339607
Molecular FormulaC12H30N2O+2
Molecular Weight218.38 g/mol
Exact Mass218.23
IUPAC Nametrimethyl-[1-[2-(trimethylazaniumyl)propoxy]propan-2-yl]azanium
SMILESCC(COCC(C)[N+](C)(C)C)[N+](C)(C)C
InChIInChI=1S/C12H30N2O/c1-11(13(3,4)5)9-15-10-12(2)14(6,7)8/h11-12H,9-10H2,1-8H3/q+2
InChIKeySTXYNLVNMYXVPV-UHFFFAOYSA-N
XLogP1.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.38
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 trimethyl-[1-[2-(trimethylazaniumyl)propoxy]propan-2-yl]azanium?
The IUPAC name of trimethyl-[1-[2-(trimethylazaniumyl)propoxy]propan-2-yl]azanium (CID 130339607) is trimethyl-[1-[2-(trimethylazaniumyl)propoxy]propan-2-yl]azanium.
What is the SMILES notation for trimethyl-[1-[2-(trimethylazaniumyl)propoxy]propan-2-yl]azanium?
The canonical SMILES for trimethyl-[1-[2-(trimethylazaniumyl)propoxy]propan-2-yl]azanium is CC(COCC(C)[N+](C)(C)C)[N+](C)(C)C.
What is the InChIKey of trimethyl-[1-[2-(trimethylazaniumyl)propoxy]propan-2-yl]azanium?
The InChIKey is STXYNLVNMYXVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H30N2O/c1-11(13(3,4)5)9-15-10-12(2)14(6,7)8/h11-12H,9-10H2,1-8H3/q+2.
What are the key properties of trimethyl-[1-[2-(trimethylazaniumyl)propoxy]propan-2-yl]azanium?
trimethyl-[1-[2-(trimethylazaniumyl)propoxy]propan-2-yl]azanium has a molecular weight of 218.38 g/mol, XLogP of 1.19, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[1-[2-(trimethylazaniumyl)propoxy]propan-2-yl]azanium is sourced from PubChem (CID 130339607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).