trimethyl-[2-(6-methylheptoxy)ethyl]azanium

C13H30NO+ — CID 123558202

IUPACtrimethyl-[2-(6-methylheptoxy)ethyl]azanium
SMILESCC(C)CCCCCOCC[N+](C)(C)C
InChIInChI=1S/C13H30NO/c1-13(2)9-7-6-8-11-15-12-10-14(3,4)5/h13H,6-12H2,1-5H3/q+1
InChIKeyRITPOBZAEZXPRX-UHFFFAOYSA-N
MW216.39 g/mol
LogP2.93
Rot. Bonds9

About trimethyl-[2-(6-methylheptoxy)ethyl]azanium

trimethyl-[2-(6-methylheptoxy)ethyl]azanium (PubChem CID 123558202) has the molecular formula C13H30NO+ and a molecular weight of 216.39 g/mol. Its IUPAC name is trimethyl-[2-(6-methylheptoxy)ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-(6-methylheptoxy)ethyl]azanium
PubChem CID123558202
Molecular FormulaC13H30NO+
Molecular Weight216.39 g/mol
Exact Mass216.23
IUPAC Nametrimethyl-[2-(6-methylheptoxy)ethyl]azanium
SMILESCC(C)CCCCCOCC[N+](C)(C)C
InChIInChI=1S/C13H30NO/c1-13(2)9-7-6-8-11-15-12-10-14(3,4)5/h13H,6-12H2,1-5H3/q+1
InChIKeyRITPOBZAEZXPRX-UHFFFAOYSA-N
XLogP2.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.39
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-(6-methylheptoxy)ethyl]azanium?
The IUPAC name of trimethyl-[2-(6-methylheptoxy)ethyl]azanium (CID 123558202) is trimethyl-[2-(6-methylheptoxy)ethyl]azanium.
What is the SMILES notation for trimethyl-[2-(6-methylheptoxy)ethyl]azanium?
The canonical SMILES for trimethyl-[2-(6-methylheptoxy)ethyl]azanium is CC(C)CCCCCOCC[N+](C)(C)C.
What is the InChIKey of trimethyl-[2-(6-methylheptoxy)ethyl]azanium?
The InChIKey is RITPOBZAEZXPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30NO/c1-13(2)9-7-6-8-11-15-12-10-14(3,4)5/h13H,6-12H2,1-5H3/q+1.
What are the key properties of trimethyl-[2-(6-methylheptoxy)ethyl]azanium?
trimethyl-[2-(6-methylheptoxy)ethyl]azanium has a molecular weight of 216.39 g/mol, XLogP of 2.93, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(6-methylheptoxy)ethyl]azanium is sourced from PubChem (CID 123558202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).