(2-heptoxy-2-oxoethyl)-dimethyl-[2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium

C23H44NO3+ — CID 92533183

IUPAC(2-heptoxy-2-oxoethyl)-dimethyl-[2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
SMILESCCCCCCCOC(=O)C[N+](C)(C)CCO[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C23H44NO3/c1-7-8-9-10-11-15-27-21(25)18-24(5,6)14-16-26-20-17-19-12-13-23(20,4)22(19,2)3/h19-20H,7-18H2,1-6H3/q+1/t19-,20-,23+/m0/s1
InChIKeyNRQDIJMGRGMJSE-SXWKCWPCSA-N
MW382.61 g/mol
LogP4.81
Rot. Bonds12

About (2-heptoxy-2-oxoethyl)-dimethyl-[2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium

(2-heptoxy-2-oxoethyl)-dimethyl-[2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium (PubChem CID 92533183) has the molecular formula C23H44NO3+ and a molecular weight of 382.61 g/mol. Its IUPAC name is (2-heptoxy-2-oxoethyl)-dimethyl-[2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium.

Molecular Properties

Compound Name(2-heptoxy-2-oxoethyl)-dimethyl-[2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
PubChem CID92533183
Molecular FormulaC23H44NO3+
Molecular Weight382.61 g/mol
Exact Mass382.33
IUPAC Name(2-heptoxy-2-oxoethyl)-dimethyl-[2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
SMILESCCCCCCCOC(=O)C[N+](C)(C)CCO[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C23H44NO3/c1-7-8-9-10-11-15-27-21(25)18-24(5,6)14-16-26-20-17-19-12-13-23(20,4)22(19,2)3/h19-20H,7-18H2,1-6H3/q+1/t19-,20-,23+/m0/s1
InChIKeyNRQDIJMGRGMJSE-SXWKCWPCSA-N
XLogP4.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.61
LogP ≤ 54.81
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-heptoxy-2-oxoethyl)-dimethyl-[2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium with MolForge

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Launch Full Analysis

Related Compounds

(2-hexoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide
CID 44658514
(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-(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-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-[(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-heptoxy-2-oxoethyl)-dimethyl-[2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium?
The IUPAC name of (2-heptoxy-2-oxoethyl)-dimethyl-[2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium (CID 92533183) is (2-heptoxy-2-oxoethyl)-dimethyl-[2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium.
What is the SMILES notation for (2-heptoxy-2-oxoethyl)-dimethyl-[2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium?
The canonical SMILES for (2-heptoxy-2-oxoethyl)-dimethyl-[2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium is CCCCCCCOC(=O)C[N+](C)(C)CCO[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of (2-heptoxy-2-oxoethyl)-dimethyl-[2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium?
The InChIKey is NRQDIJMGRGMJSE-SXWKCWPCSA-N. The full InChI is InChI=1S/C23H44NO3/c1-7-8-9-10-11-15-27-21(25)18-24(5,6)14-16-26-20-17-19-12-13-23(20,4)22(19,2)3/h19-20H,7-18H2,1-6H3/q+1/t19-,20-,23+/m0/s1.
What are the key properties of (2-heptoxy-2-oxoethyl)-dimethyl-[2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium?
(2-heptoxy-2-oxoethyl)-dimethyl-[2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium has a molecular weight of 382.61 g/mol, XLogP of 4.81, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-heptoxy-2-oxoethyl)-dimethyl-[2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium is sourced from PubChem (CID 92533183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).