diethyl-methyl-[2-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium bromide

C19H32BrNO2 — CID 7010

IUPACdiethyl-methyl-[2-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium bromide
SMILESCCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1.[Br-]
InChIInChI=1S/C19H32NO2.BrH/c1-6-16(4)18(17-12-10-9-11-13-17)19(21)22-15-14-20(5,7-2)8-3;/h9-13,16,18H,6-8,14-15H2,1-5H3;1H/q+1;/p-1
InChIKeyCEJGGHKJHDHLAZ-UHFFFAOYSA-M
MW386.37 g/mol
LogP0.85
Rot. Bonds9

About diethyl-methyl-[2-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium bromide

diethyl-methyl-[2-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium bromide (PubChem CID 7010) has the molecular formula C19H32BrNO2 and a molecular weight of 386.37 g/mol. Its IUPAC name is diethyl-methyl-[2-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium bromide.

Molecular Properties

Compound Namediethyl-methyl-[2-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium bromide
PubChem CID7010
Molecular FormulaC19H32BrNO2
Molecular Weight386.37 g/mol
Exact Mass385.16
IUPAC Namediethyl-methyl-[2-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium bromide
SMILESCCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1.[Br-]
InChIInChI=1S/C19H32NO2.BrH/c1-6-16(4)18(17-12-10-9-11-13-17)19(21)22-15-14-20(5,7-2)8-3;/h9-13,16,18H,6-8,14-15H2,1-5H3;1H/q+1;/p-1
InChIKeyCEJGGHKJHDHLAZ-UHFFFAOYSA-M
XLogP0.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.37
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Carbetapentane
CID 2562
Adiphenine
CID 2031
Cyclopentolate
CID 2905
Oxyphenonium Bromide
CID 5748
Oxeladin
CID 4619
Proadifen Hydrochloride
CID 65341
Piperidolate
CID 4839
Aprofene
CID 71128
Cyclopentolate Hydrochloride
CID 22162
Piperidolate Hydrochloride
CID 8520
Proadifen
CID 4910
Adiphenine Hydrochloride
CID 5763

Frequently Asked Questions

What is the IUPAC name of diethyl-methyl-[2-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium bromide?
The IUPAC name of diethyl-methyl-[2-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium bromide (CID 7010) is diethyl-methyl-[2-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium bromide.
What is the SMILES notation for diethyl-methyl-[2-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium bromide?
The canonical SMILES for diethyl-methyl-[2-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium bromide is CCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1.[Br-].
What is the InChIKey of diethyl-methyl-[2-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium bromide?
The InChIKey is CEJGGHKJHDHLAZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H32NO2.BrH/c1-6-16(4)18(17-12-10-9-11-13-17)19(21)22-15-14-20(5,7-2)8-3;/h9-13,16,18H,6-8,14-15H2,1-5H3;1H/q+1;/p-1.
What are the key properties of diethyl-methyl-[2-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium bromide?
diethyl-methyl-[2-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium bromide has a molecular weight of 386.37 g/mol, XLogP of 0.85, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl-methyl-[2-(3-methyl-2-phenylpentanoyl)oxyethyl]azanium bromide is sourced from PubChem (CID 7010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).