ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl]-dimethylazanium

C13H33N3+2 — CID 9383

IUPACethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl]-dimethylazanium
SMILESCC[N+](C)(C)CCN(C)CC[N+](C)(C)CC
InChIInChI=1S/C13H33N3/c1-8-15(4,5)12-10-14(3)11-13-16(6,7)9-2/h8-13H2,1-7H3/q+2
InChIKeyNHWGPUVJQFTOQX-UHFFFAOYSA-N
MW231.43 g/mol
LogP1.11
Rot. Bonds8

About ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl]-dimethylazanium

ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl]-dimethylazanium (PubChem CID 9383) has the molecular formula C13H33N3+2 and a molecular weight of 231.43 g/mol. Its IUPAC name is ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl]-dimethylazanium.

Molecular Properties

Compound Nameethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl]-dimethylazanium
PubChem CID9383
Molecular FormulaC13H33N3+2
Molecular Weight231.43 g/mol
Exact Mass231.27
IUPAC Nameethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl]-dimethylazanium
SMILESCC[N+](C)(C)CCN(C)CC[N+](C)(C)CC
InChIInChI=1S/C13H33N3/c1-8-15(4,5)12-10-14(3)11-13-16(6,7)9-2/h8-13H2,1-7H3/q+2
InChIKeyNHWGPUVJQFTOQX-UHFFFAOYSA-N
XLogP1.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.43
LogP ≤ 51.11
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 ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl]-dimethylazanium?
The IUPAC name of ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl]-dimethylazanium (CID 9383) is ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl]-dimethylazanium.
What is the SMILES notation for ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl]-dimethylazanium?
The canonical SMILES for ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl]-dimethylazanium is CC[N+](C)(C)CCN(C)CC[N+](C)(C)CC.
What is the InChIKey of ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl]-dimethylazanium?
The InChIKey is NHWGPUVJQFTOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H33N3/c1-8-15(4,5)12-10-14(3)11-13-16(6,7)9-2/h8-13H2,1-7H3/q+2.
What are the key properties of ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl]-dimethylazanium?
ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl]-dimethylazanium has a molecular weight of 231.43 g/mol, XLogP of 1.11, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[2-[2-[ethyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl]-dimethylazanium is sourced from PubChem (CID 9383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).