[(2E)-3,7-dimethylocta-2,6-dienoxy]carbonyl-dimethyl-(2-phenylethyl)azanium bromide

C21H32BrNO2 — CID 140987342

IUPAC[(2E)-3,7-dimethylocta-2,6-dienoxy]carbonyl-dimethyl-(2-phenylethyl)azanium bromide
SMILESCC(C)=CCC/C(C)=C/COC(=O)[N+](C)(C)CCc1ccccc1.[Br-]
InChIInChI=1S/C21H32NO2.BrH/c1-18(2)10-9-11-19(3)15-17-24-21(23)22(4,5)16-14-20-12-7-6-8-13-20;/h6-8,10,12-13,15H,9,11,14,16-17H2,1-5H3;1H/q+1;/p-1/b19-15+;
InChIKeyJRXVMUKWXSRJEO-QTCZRQAZSA-M
MW410.40 g/mol
LogP2.14
Rot. Bonds8

About [(2E)-3,7-dimethylocta-2,6-dienoxy]carbonyl-dimethyl-(2-phenylethyl)azanium bromide

[(2E)-3,7-dimethylocta-2,6-dienoxy]carbonyl-dimethyl-(2-phenylethyl)azanium bromide (PubChem CID 140987342) has the molecular formula C21H32BrNO2 and a molecular weight of 410.40 g/mol. Its IUPAC name is [(2E)-3,7-dimethylocta-2,6-dienoxy]carbonyl-dimethyl-(2-phenylethyl)azanium bromide.

Molecular Properties

Compound Name[(2E)-3,7-dimethylocta-2,6-dienoxy]carbonyl-dimethyl-(2-phenylethyl)azanium bromide
PubChem CID140987342
Molecular FormulaC21H32BrNO2
Molecular Weight410.40 g/mol
Exact Mass409.16
IUPAC Name[(2E)-3,7-dimethylocta-2,6-dienoxy]carbonyl-dimethyl-(2-phenylethyl)azanium bromide
SMILESCC(C)=CCC/C(C)=C/COC(=O)[N+](C)(C)CCc1ccccc1.[Br-]
InChIInChI=1S/C21H32NO2.BrH/c1-18(2)10-9-11-19(3)15-17-24-21(23)22(4,5)16-14-20-12-7-6-8-13-20;/h6-8,10,12-13,15H,9,11,14,16-17H2,1-5H3;1H/q+1;/p-1/b19-15+;
InChIKeyJRXVMUKWXSRJEO-QTCZRQAZSA-M
XLogP2.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,7-dimethylocta-2,6-dienyl 2-oxo-2-phenylacetate
CID 140658272
benzyl acetate;(2E)-3,7-dimethylocta-2,6-dien-1-ol
CID 67892441
[(2Z)-3,7-dimethylocta-2,6-dienyl] (E)-3-phenylprop-2-enoate
CID 22035471
[(2E)-3,7-dimethylocta-2,6-dienyl] 4-aminobenzoate
CID 18604951
bis[(2Z)-3,7-dimethylocta-2,6-dienyl] butanedioate
CID 57495010
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
[(3S,6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienyl] 2-phenylacetate
CID 11739851
3,7-dimethylocta-2,6-dienyl 2-(methylcarbamoyl)benzoate
CID 72641597
methyl (2R)-2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-2-phenylacetate
CID 45114266
[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] naphthalene-1-carboxylate
CID 67644130
[(2E,6Z,10E,14Z,18Z,22E,26E,30Z,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl] (4Z)-5,9-dimethyldeca-4,8-dienoate
CID 24837329
(5E)-6,10-dimethyl-1-phenylundeca-5,9-dien-4-ol
CID 71663930

Frequently Asked Questions

What is the IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienoxy]carbonyl-dimethyl-(2-phenylethyl)azanium bromide?
The IUPAC name of [(2E)-3,7-dimethylocta-2,6-dienoxy]carbonyl-dimethyl-(2-phenylethyl)azanium bromide (CID 140987342) is [(2E)-3,7-dimethylocta-2,6-dienoxy]carbonyl-dimethyl-(2-phenylethyl)azanium bromide.
What is the SMILES notation for [(2E)-3,7-dimethylocta-2,6-dienoxy]carbonyl-dimethyl-(2-phenylethyl)azanium bromide?
The canonical SMILES for [(2E)-3,7-dimethylocta-2,6-dienoxy]carbonyl-dimethyl-(2-phenylethyl)azanium bromide is CC(C)=CCC/C(C)=C/COC(=O)[N+](C)(C)CCc1ccccc1.[Br-].
What is the InChIKey of [(2E)-3,7-dimethylocta-2,6-dienoxy]carbonyl-dimethyl-(2-phenylethyl)azanium bromide?
The InChIKey is JRXVMUKWXSRJEO-QTCZRQAZSA-M. The full InChI is InChI=1S/C21H32NO2.BrH/c1-18(2)10-9-11-19(3)15-17-24-21(23)22(4,5)16-14-20-12-7-6-8-13-20;/h6-8,10,12-13,15H,9,11,14,16-17H2,1-5H3;1H/q+1;/p-1/b19-15+;.
What are the key properties of [(2E)-3,7-dimethylocta-2,6-dienoxy]carbonyl-dimethyl-(2-phenylethyl)azanium bromide?
[(2E)-3,7-dimethylocta-2,6-dienoxy]carbonyl-dimethyl-(2-phenylethyl)azanium bromide has a molecular weight of 410.40 g/mol, XLogP of 2.14, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-3,7-dimethylocta-2,6-dienoxy]carbonyl-dimethyl-(2-phenylethyl)azanium bromide is sourced from PubChem (CID 140987342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).