(2-hexoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide

C22H42BrNO3 — CID 44658514

IUPAC(2-hexoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide
SMILESCCCCCCOC(=O)C[N+](C)(C)CCOC1CC2CCC1(C)C2(C)C.[Br-]
InChIInChI=1S/C22H42NO3.BrH/c1-7-8-9-10-14-26-20(24)17-23(5,6)13-15-25-19-16-18-11-12-22(19,4)21(18,2)3;/h18-19H,7-17H2,1-6H3;1H/q+1;/p-1
InChIKeyMQGDXDLYNRKJKI-UHFFFAOYSA-M
MW448.49 g/mol
LogP1.42
Rot. Bonds11

About (2-hexoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide

(2-hexoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide (PubChem CID 44658514) has the molecular formula C22H42BrNO3 and a molecular weight of 448.49 g/mol. Its IUPAC name is (2-hexoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide.

Molecular Properties

Compound Name(2-hexoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide
PubChem CID44658514
Molecular FormulaC22H42BrNO3
Molecular Weight448.49 g/mol
Exact Mass447.23
IUPAC Name(2-hexoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide
SMILESCCCCCCOC(=O)C[N+](C)(C)CCOC1CC2CCC1(C)C2(C)C.[Br-]
InChIInChI=1S/C22H42NO3.BrH/c1-7-8-9-10-14-26-20(24)17-23(5,6)13-15-25-19-16-18-11-12-22(19,4)21(18,2)3;/h18-19H,7-17H2,1-6H3;1H/q+1;/p-1
InChIKeyMQGDXDLYNRKJKI-UHFFFAOYSA-M
XLogP1.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-hexoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide with MolForge

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Launch Full Analysis

Related Compounds

(2-heptoxy-2-oxoethyl)-dimethyl-[2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 92533183
(2-butoxy-2-oxoethyl)-dimethyl-[2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 19915971
(2-ethoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide
CID 44656242
[2-(2-ethoxyethoxy)-2-oxoethyl]-dimethyl-[2-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 7437776
[2-(2-ethoxyethoxy)-2-oxoethyl]-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium chloride
CID 171669335
dimethyl-[2-oxo-2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]-[2-[[(1R,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 98476949
dimethyl-(2-oxo-2-prop-2-enoxyethyl)-[2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 23314720
(2-cyclohexyloxy-2-oxoethyl)-dimethyl-[2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 98131920
dimethyl-[2-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]-[2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 25276894
dimethyl-[2-(3-methylbutoxy)-2-oxoethyl]-[3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]azanium
CID 3939839
dimethyl-[2-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-[2-[[(1S,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 124767087
dimethyl-[2-oxo-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]-[2-oxo-2-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 25425263

Frequently Asked Questions

What is the IUPAC name of (2-hexoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide?
The IUPAC name of (2-hexoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide (CID 44658514) is (2-hexoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide.
What is the SMILES notation for (2-hexoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide?
The canonical SMILES for (2-hexoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide is CCCCCCOC(=O)C[N+](C)(C)CCOC1CC2CCC1(C)C2(C)C.[Br-].
What is the InChIKey of (2-hexoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide?
The InChIKey is MQGDXDLYNRKJKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H42NO3.BrH/c1-7-8-9-10-14-26-20(24)17-23(5,6)13-15-25-19-16-18-11-12-22(19,4)21(18,2)3;/h18-19H,7-17H2,1-6H3;1H/q+1;/p-1.
What are the key properties of (2-hexoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide?
(2-hexoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide has a molecular weight of 448.49 g/mol, XLogP of 1.42, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hexoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide is sourced from PubChem (CID 44658514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).