2-methoxyethyl-methyl-(3-methylpenta-2,4-dien-2-yl)-propylazanium

C13H26NO+ — CID 123374405

IUPAC2-methoxyethyl-methyl-(3-methylpenta-2,4-dien-2-yl)-propylazanium
SMILESC=CC(C)=C(C)[N+](C)(CCC)CCOC
InChIInChI=1S/C13H26NO/c1-7-9-14(5,10-11-15-6)13(4)12(3)8-2/h8H,2,7,9-11H2,1,3-6H3/q+1
InChIKeyUKKGLBLAJGUMAF-UHFFFAOYSA-N
MW212.36 g/mol
LogP2.97
Rot. Bonds7

About 2-methoxyethyl-methyl-(3-methylpenta-2,4-dien-2-yl)-propylazanium

2-methoxyethyl-methyl-(3-methylpenta-2,4-dien-2-yl)-propylazanium (PubChem CID 123374405) has the molecular formula C13H26NO+ and a molecular weight of 212.36 g/mol. Its IUPAC name is 2-methoxyethyl-methyl-(3-methylpenta-2,4-dien-2-yl)-propylazanium.

Molecular Properties

Compound Name2-methoxyethyl-methyl-(3-methylpenta-2,4-dien-2-yl)-propylazanium
PubChem CID123374405
Molecular FormulaC13H26NO+
Molecular Weight212.36 g/mol
Exact Mass212.20
IUPAC Name2-methoxyethyl-methyl-(3-methylpenta-2,4-dien-2-yl)-propylazanium
SMILESC=CC(C)=C(C)[N+](C)(CCC)CCOC
InChIInChI=1S/C13H26NO/c1-7-9-14(5,10-11-15-6)13(4)12(3)8-2/h8H,2,7,9-11H2,1,3-6H3/q+1
InChIKeyUKKGLBLAJGUMAF-UHFFFAOYSA-N
XLogP2.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-(2-methoxyethyl)-2,2,6-trimethylhepta-3,5-dien-1-amine
CID 123666535
4-[(2E,4Z)-5-methylhepta-2,4,6-trien-2-yl]morpholine
CID 130216597
(3Z,5Z)-N-ethyl-N-(2-methoxyethyl)-5-methylhepta-1,3,5-trien-2-amine
CID 134534216
(Z)-N-(2-methoxyethyl)-2-methylidene-N-prop-1-en-2-ylpent-3-en-1-amine
CID 135276508
(2E,3Z)-N-ethyl-2-ethylidene-N-(2-methoxyethyl)hexa-3,5-dien-1-amine
CID 138546688
(3Z)-N-(2-methoxyethyl)-N,5-dimethylhexa-1,3,5-trien-2-amine
CID 141973566
ethane;ethene;N-(2-methoxyethyl)-4-methyl-N-prop-1-en-2-ylpenta-1,3-dien-3-amine
CID 142406484
ethane;(3Z)-N-(2-methoxyethyl)-N,5-dimethylhexa-1,3,5-trien-2-amine
CID 143559963
ethane;(E)-2-ethenyl-N-ethyl-N-(2-methoxyethyl)but-2-en-1-amine
CID 143677797
ethane;(2E)-2-ethenyl-N-(2-methoxyethyl)-N,4-dimethylpenta-2,4-dien-1-amine
CID 143884463
(3Z)-N-(2-methoxyethyl)-N,3-dimethylhexa-1,3,5-trien-2-amine
CID 143942296
ethane;(3Z)-N-(2-methoxyethyl)-N,3-dimethylhexa-1,3,5-trien-2-amine
CID 143966341

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl-methyl-(3-methylpenta-2,4-dien-2-yl)-propylazanium?
The IUPAC name of 2-methoxyethyl-methyl-(3-methylpenta-2,4-dien-2-yl)-propylazanium (CID 123374405) is 2-methoxyethyl-methyl-(3-methylpenta-2,4-dien-2-yl)-propylazanium.
What is the SMILES notation for 2-methoxyethyl-methyl-(3-methylpenta-2,4-dien-2-yl)-propylazanium?
The canonical SMILES for 2-methoxyethyl-methyl-(3-methylpenta-2,4-dien-2-yl)-propylazanium is C=CC(C)=C(C)[N+](C)(CCC)CCOC.
What is the InChIKey of 2-methoxyethyl-methyl-(3-methylpenta-2,4-dien-2-yl)-propylazanium?
The InChIKey is UKKGLBLAJGUMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26NO/c1-7-9-14(5,10-11-15-6)13(4)12(3)8-2/h8H,2,7,9-11H2,1,3-6H3/q+1.
What are the key properties of 2-methoxyethyl-methyl-(3-methylpenta-2,4-dien-2-yl)-propylazanium?
2-methoxyethyl-methyl-(3-methylpenta-2,4-dien-2-yl)-propylazanium has a molecular weight of 212.36 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl-methyl-(3-methylpenta-2,4-dien-2-yl)-propylazanium is sourced from PubChem (CID 123374405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).