trimethyl-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]azanium

C10H20NO+ — CID 155032123

IUPACtrimethyl-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]azanium
SMILESC=C(C)C(=C)OCC[N+](C)(C)C
InChIInChI=1S/C10H20NO/c1-9(2)10(3)12-8-7-11(4,5)6/h1,3,7-8H2,2,4-6H3/q+1
InChIKeyDFXJJZPDRHRSPJ-UHFFFAOYSA-N
MW170.28 g/mol
LogP1.80
Rot. Bonds5

About trimethyl-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]azanium

trimethyl-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]azanium (PubChem CID 155032123) has the molecular formula C10H20NO+ and a molecular weight of 170.28 g/mol. Its IUPAC name is trimethyl-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]azanium
PubChem CID155032123
Molecular FormulaC10H20NO+
Molecular Weight170.28 g/mol
Exact Mass170.15
IUPAC Nametrimethyl-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]azanium
SMILESC=C(C)C(=C)OCC[N+](C)(C)C
InChIInChI=1S/C10H20NO/c1-9(2)10(3)12-8-7-11(4,5)6/h1,3,7-8H2,2,4-6H3/q+1
InChIKeyDFXJJZPDRHRSPJ-UHFFFAOYSA-N
XLogP1.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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-(3-methylbuta-1,3-dien-2-yloxy)ethyl]azanium?
The IUPAC name of trimethyl-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]azanium (CID 155032123) is trimethyl-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]azanium.
What is the SMILES notation for trimethyl-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]azanium?
The canonical SMILES for trimethyl-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]azanium is C=C(C)C(=C)OCC[N+](C)(C)C.
What is the InChIKey of trimethyl-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]azanium?
The InChIKey is DFXJJZPDRHRSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20NO/c1-9(2)10(3)12-8-7-11(4,5)6/h1,3,7-8H2,2,4-6H3/q+1.
What are the key properties of trimethyl-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]azanium?
trimethyl-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]azanium has a molecular weight of 170.28 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-(3-methylbuta-1,3-dien-2-yloxy)ethyl]azanium is sourced from PubChem (CID 155032123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).