dimethyl-[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]-prop-2-enylazanium

C17H30NO2+ — CID 98132627

IUPACdimethyl-[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]-prop-2-enylazanium
SMILESC=CC[N+](C)(C)CC(=O)O[C@H]1C[C@@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C17H30NO2/c1-7-10-18(5,6)12-15(19)20-14-11-13-8-9-17(14,4)16(13,2)3/h7,13-14H,1,8-12H2,2-6H3/q+1/t13-,14-,17-/m0/s1
InChIKeySLARZQHNLGEXOZ-ZQIUZPCESA-N
MW280.43 g/mol
LogP3.01
Rot. Bonds5

About dimethyl-[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]-prop-2-enylazanium

dimethyl-[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]-prop-2-enylazanium (PubChem CID 98132627) has the molecular formula C17H30NO2+ and a molecular weight of 280.43 g/mol. Its IUPAC name is dimethyl-[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]-prop-2-enylazanium.

Molecular Properties

Compound Namedimethyl-[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]-prop-2-enylazanium
PubChem CID98132627
Molecular FormulaC17H30NO2+
Molecular Weight280.43 g/mol
Exact Mass280.23
IUPAC Namedimethyl-[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]-prop-2-enylazanium
SMILESC=CC[N+](C)(C)CC(=O)O[C@H]1C[C@@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C17H30NO2/c1-7-10-18(5,6)12-15(19)20-14-11-13-8-9-17(14,4)16(13,2)3/h7,13-14H,1,8-12H2,2-6H3/q+1/t13-,14-,17-/m0/s1
InChIKeySLARZQHNLGEXOZ-ZQIUZPCESA-N
XLogP3.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 53.01
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

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
trimethyl-[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 19915989
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
2-(dimethylamino)ethyl-dimethyl-[2-oxo-2-[[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 19915894
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
bis(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) hexanedioate
CID 18003095
[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 904858
[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-chloroacetate
CID 46738620
3-oxo-3-[[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]propanoic acid
CID 917424
[(1R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-[(2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate
CID 123733443
4-oxo-4-[[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]butanoic acid
CID 67133080

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]-prop-2-enylazanium?
The IUPAC name of dimethyl-[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]-prop-2-enylazanium (CID 98132627) is dimethyl-[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]-prop-2-enylazanium.
What is the SMILES notation for dimethyl-[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]-prop-2-enylazanium?
The canonical SMILES for dimethyl-[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]-prop-2-enylazanium is C=CC[N+](C)(C)CC(=O)O[C@H]1C[C@@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of dimethyl-[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]-prop-2-enylazanium?
The InChIKey is SLARZQHNLGEXOZ-ZQIUZPCESA-N. The full InChI is InChI=1S/C17H30NO2/c1-7-10-18(5,6)12-15(19)20-14-11-13-8-9-17(14,4)16(13,2)3/h7,13-14H,1,8-12H2,2-6H3/q+1/t13-,14-,17-/m0/s1.
What are the key properties of dimethyl-[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]-prop-2-enylazanium?
dimethyl-[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]-prop-2-enylazanium has a molecular weight of 280.43 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[2-oxo-2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]-prop-2-enylazanium is sourced from PubChem (CID 98132627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).