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

C22H42ClNO3 — CID 11958717

IUPAC(2-hexoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium chloride
SMILESCCCCCCOC(=O)C[N+](C)(C)CCOC1CC2CCC1(C)C2(C)C.[Cl-]
InChIInChI=1S/C22H42NO3.ClH/c1-7-8-9-10-14-26-20(24)17-23(5,6)13-15-25-19-16-18-11-12-22(19,4)21(18,2)3;/h18-19H,7-17H2,1-6H3;1H/q+1;/p-1
InChIKeyXZEHXLDEQSIZQK-UHFFFAOYSA-M
MW404.04 g/mol
LogP1.42
Rot. Bonds11

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

(2-hexoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium chloride (PubChem CID 11958717) has the molecular formula C22H42ClNO3 and a molecular weight of 404.04 g/mol. Its IUPAC name is (2-hexoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium chloride.

Molecular Properties

Compound Name(2-hexoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium chloride
PubChem CID11958717
Molecular FormulaC22H42ClNO3
Molecular Weight404.04 g/mol
Exact Mass403.29
IUPAC Name(2-hexoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium chloride
SMILESCCCCCCOC(=O)C[N+](C)(C)CCOC1CC2CCC1(C)C2(C)C.[Cl-]
InChIInChI=1S/C22H42NO3.ClH/c1-7-8-9-10-14-26-20(24)17-23(5,6)13-15-25-19-16-18-11-12-22(19,4)21(18,2)3;/h18-19H,7-17H2,1-6H3;1H/q+1;/p-1
InChIKeyXZEHXLDEQSIZQK-UHFFFAOYSA-M
XLogP1.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.04
LogP ≤ 51.42
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'}

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Frequently Asked Questions

What is the IUPAC name of (2-hexoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium chloride?
The IUPAC name of (2-hexoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium chloride (CID 11958717) is (2-hexoxy-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-hexoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium chloride?
The canonical SMILES for (2-hexoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium chloride is CCCCCCOC(=O)C[N+](C)(C)CCOC1CC2CCC1(C)C2(C)C.[Cl-].
What is the InChIKey of (2-hexoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium chloride?
The InChIKey is XZEHXLDEQSIZQK-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H42NO3.ClH/c1-7-8-9-10-14-26-20(24)17-23(5,6)13-15-25-19-16-18-11-12-22(19,4)21(18,2)3;/h18-19H,7-17H2,1-6H3;1H/q+1;/p-1.
What are the key properties of (2-hexoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium chloride?
(2-hexoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium chloride has a molecular weight of 404.04 g/mol, XLogP of 1.42, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hexoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium chloride is sourced from PubChem (CID 11958717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).