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

C20H38NO3+ — CID 19915971

IUPAC(2-butoxy-2-oxoethyl)-dimethyl-[2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
SMILESCCCCOC(=O)C[N+](C)(C)CCO[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C20H38NO3/c1-7-8-12-24-18(22)15-21(5,6)11-13-23-17-14-16-9-10-20(17,4)19(16,2)3/h16-17H,7-15H2,1-6H3/q+1/t16-,17+,20-/m0/s1
InChIKeyUGPBZXADQRDUJR-QKLQHJQFSA-N
MW340.53 g/mol
LogP3.64
Rot. Bonds9

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

(2-butoxy-2-oxoethyl)-dimethyl-[2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium (PubChem CID 19915971) has the molecular formula C20H38NO3+ and a molecular weight of 340.53 g/mol. Its IUPAC name is (2-butoxy-2-oxoethyl)-dimethyl-[2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium.

Molecular Properties

Compound Name(2-butoxy-2-oxoethyl)-dimethyl-[2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
PubChem CID19915971
Molecular FormulaC20H38NO3+
Molecular Weight340.53 g/mol
Exact Mass340.28
IUPAC Name(2-butoxy-2-oxoethyl)-dimethyl-[2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
SMILESCCCCOC(=O)C[N+](C)(C)CCO[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C20H38NO3/c1-7-8-12-24-18(22)15-21(5,6)11-13-23-17-14-16-9-10-20(17,4)19(16,2)3/h16-17H,7-15H2,1-6H3/q+1/t16-,17+,20-/m0/s1
InChIKeyUGPBZXADQRDUJR-QKLQHJQFSA-N
XLogP3.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.53
LogP ≤ 53.64
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-butoxy-2-oxoethyl)-dimethyl-[2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium with MolForge

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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-hexoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide
CID 44658514
[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-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 98476948
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-oxo-2-[[(1S,2S,4R)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]-[2-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 98134945

Frequently Asked Questions

What is the IUPAC name of (2-butoxy-2-oxoethyl)-dimethyl-[2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium?
The IUPAC name of (2-butoxy-2-oxoethyl)-dimethyl-[2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium (CID 19915971) is (2-butoxy-2-oxoethyl)-dimethyl-[2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium.
What is the SMILES notation for (2-butoxy-2-oxoethyl)-dimethyl-[2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium?
The canonical SMILES for (2-butoxy-2-oxoethyl)-dimethyl-[2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium is CCCCOC(=O)C[N+](C)(C)CCO[C@@H]1C[C@@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of (2-butoxy-2-oxoethyl)-dimethyl-[2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium?
The InChIKey is UGPBZXADQRDUJR-QKLQHJQFSA-N. The full InChI is InChI=1S/C20H38NO3/c1-7-8-12-24-18(22)15-21(5,6)11-13-23-17-14-16-9-10-20(17,4)19(16,2)3/h16-17H,7-15H2,1-6H3/q+1/t16-,17+,20-/m0/s1.
What are the key properties of (2-butoxy-2-oxoethyl)-dimethyl-[2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium?
(2-butoxy-2-oxoethyl)-dimethyl-[2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium has a molecular weight of 340.53 g/mol, XLogP of 3.64, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butoxy-2-oxoethyl)-dimethyl-[2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium is sourced from PubChem (CID 19915971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).