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

C26H46NO3+ — CID 98134945

IUPACdimethyl-[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
SMILESCC1(C)[C@@H]2CC[C@]1(C)C[C@@H]2OC(=O)C[N+](C)(C)CCO[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C26H46NO3/c1-23(2)18-9-12-26(23,6)21(15-18)29-14-13-27(7,8)17-22(28)30-20-16-25(5)11-10-19(20)24(25,3)4/h18-21H,9-17H2,1-8H3/q+1/t18-,19+,20-,21+,25+,26+/m0/s1
InChIKeyCLHQHYNIOKAGEX-TWSGJQMBSA-N
MW420.66 g/mol
LogP5.05
Rot. Bonds7

About 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

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 (PubChem CID 98134945) has the molecular formula C26H46NO3+ and a molecular weight of 420.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl-[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
PubChem CID98134945
Molecular FormulaC26H46NO3+
Molecular Weight420.66 g/mol
Exact Mass420.35
IUPAC Namedimethyl-[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
SMILESCC1(C)[C@@H]2CC[C@]1(C)C[C@@H]2OC(=O)C[N+](C)(C)CCO[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C26H46NO3/c1-23(2)18-9-12-26(23,6)21(15-18)29-14-13-27(7,8)17-22(28)30-20-16-25(5)11-10-19(20)24(25,3)4/h18-21H,9-17H2,1-8H3/q+1/t18-,19+,20-,21+,25+,26+/m0/s1
InChIKeyCLHQHYNIOKAGEX-TWSGJQMBSA-N
XLogP5.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.66
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-cyclohexyloxy-2-oxoethyl)-dimethyl-[2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 98131920
(2-ethoxy-2-oxoethyl)-dimethyl-[2-[[(1R,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 19915979
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
(2-ethoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide
CID 44656242
(2-butoxy-2-oxoethyl)-dimethyl-[2-[[(1R,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 19915971
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-(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-[[(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
(2-heptoxy-2-oxoethyl)-dimethyl-[2-[[(1S,2S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]ethyl]azanium
CID 92533183

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)[C@@H]2CC[C@]1(C)C[C@@H]2OC(=O)C[N+](C)(C)CCO[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of 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?
The InChIKey is CLHQHYNIOKAGEX-TWSGJQMBSA-N. The full InChI is InChI=1S/C26H46NO3/c1-23(2)18-9-12-26(23,6)21(15-18)29-14-13-27(7,8)17-22(28)30-20-16-25(5)11-10-19(20)24(25,3)4/h18-21H,9-17H2,1-8H3/q+1/t18-,19+,20-,21+,25+,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 420.66 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98134945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).