diethyl-methyl-(3-methyl-3-prop-2-enoxybutyl)azanium

C13H28NO+ — CID 126668939

IUPACdiethyl-methyl-(3-methyl-3-prop-2-enoxybutyl)azanium
SMILESC=CCOC(C)(C)CC[N+](C)(CC)CC
InChIInChI=1S/C13H28NO/c1-7-12-15-13(4,5)10-11-14(6,8-2)9-3/h7H,1,8-12H2,2-6H3/q+1
InChIKeyMPHYVVBNRZMMFH-UHFFFAOYSA-N
MW214.37 g/mol
LogP2.84
Rot. Bonds8

About diethyl-methyl-(3-methyl-3-prop-2-enoxybutyl)azanium

diethyl-methyl-(3-methyl-3-prop-2-enoxybutyl)azanium (PubChem CID 126668939) has the molecular formula C13H28NO+ and a molecular weight of 214.37 g/mol. Its IUPAC name is diethyl-methyl-(3-methyl-3-prop-2-enoxybutyl)azanium.

Molecular Properties

Compound Namediethyl-methyl-(3-methyl-3-prop-2-enoxybutyl)azanium
PubChem CID126668939
Molecular FormulaC13H28NO+
Molecular Weight214.37 g/mol
Exact Mass214.22
IUPAC Namediethyl-methyl-(3-methyl-3-prop-2-enoxybutyl)azanium
SMILESC=CCOC(C)(C)CC[N+](C)(CC)CC
InChIInChI=1S/C13H28NO/c1-7-12-15-13(4,5)10-11-14(6,8-2)9-3/h7H,1,8-12H2,2-6H3/q+1
InChIKeyMPHYVVBNRZMMFH-UHFFFAOYSA-N
XLogP2.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl-methyl-(3-methyl-3-prop-2-enoxybutyl)azanium?
The IUPAC name of diethyl-methyl-(3-methyl-3-prop-2-enoxybutyl)azanium (CID 126668939) is diethyl-methyl-(3-methyl-3-prop-2-enoxybutyl)azanium.
What is the SMILES notation for diethyl-methyl-(3-methyl-3-prop-2-enoxybutyl)azanium?
The canonical SMILES for diethyl-methyl-(3-methyl-3-prop-2-enoxybutyl)azanium is C=CCOC(C)(C)CC[N+](C)(CC)CC.
What is the InChIKey of diethyl-methyl-(3-methyl-3-prop-2-enoxybutyl)azanium?
The InChIKey is MPHYVVBNRZMMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28NO/c1-7-12-15-13(4,5)10-11-14(6,8-2)9-3/h7H,1,8-12H2,2-6H3/q+1.
What are the key properties of diethyl-methyl-(3-methyl-3-prop-2-enoxybutyl)azanium?
diethyl-methyl-(3-methyl-3-prop-2-enoxybutyl)azanium has a molecular weight of 214.37 g/mol, XLogP of 2.84, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-(3-methyl-3-prop-2-enoxybutyl)azanium is sourced from PubChem (CID 126668939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).