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

C22H40ClNO3 — CID 12005622

IUPAC(2-cyclohexyloxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium chloride
SMILESCC1(C)C2CCC1(C)C(OCC[N+](C)(C)CC(=O)OC1CCCCC1)C2.[Cl-]
InChIInChI=1S/C22H40NO3.ClH/c1-21(2)17-11-12-22(21,3)19(15-17)25-14-13-23(4,5)16-20(24)26-18-9-7-6-8-10-18;/h17-19H,6-16H2,1-5H3;1H/q+1;/p-1
InChIKeyCCYHFFLMFJKPSR-UHFFFAOYSA-M
MW402.02 g/mol
LogP1.17
Rot. Bonds7

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

(2-cyclohexyloxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium chloride (PubChem CID 12005622) has the molecular formula C22H40ClNO3 and a molecular weight of 402.02 g/mol. Its IUPAC name is (2-cyclohexyloxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium chloride.

Molecular Properties

Compound Name(2-cyclohexyloxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium chloride
PubChem CID12005622
Molecular FormulaC22H40ClNO3
Molecular Weight402.02 g/mol
Exact Mass401.27
IUPAC Name(2-cyclohexyloxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium chloride
SMILESCC1(C)C2CCC1(C)C(OCC[N+](C)(C)CC(=O)OC1CCCCC1)C2.[Cl-]
InChIInChI=1S/C22H40NO3.ClH/c1-21(2)17-11-12-22(21,3)19(15-17)25-14-13-23(4,5)16-20(24)26-18-9-7-6-8-10-18;/h17-19H,6-16H2,1-5H3;1H/q+1;/p-1
InChIKeyCCYHFFLMFJKPSR-UHFFFAOYSA-M
XLogP1.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.02
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-cyclohexyloxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium chloride?
The IUPAC name of (2-cyclohexyloxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium chloride (CID 12005622) is (2-cyclohexyloxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium chloride.
What is the SMILES notation for (2-cyclohexyloxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium chloride?
The canonical SMILES for (2-cyclohexyloxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium chloride is CC1(C)C2CCC1(C)C(OCC[N+](C)(C)CC(=O)OC1CCCCC1)C2.[Cl-].
What is the InChIKey of (2-cyclohexyloxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium chloride?
The InChIKey is CCYHFFLMFJKPSR-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H40NO3.ClH/c1-21(2)17-11-12-22(21,3)19(15-17)25-14-13-23(4,5)16-20(24)26-18-9-7-6-8-10-18;/h17-19H,6-16H2,1-5H3;1H/q+1;/p-1.
What are the key properties of (2-cyclohexyloxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium chloride?
(2-cyclohexyloxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium chloride has a molecular weight of 402.02 g/mol, XLogP of 1.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexyloxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium chloride is sourced from PubChem (CID 12005622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).