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

C20H38BrNO3 — CID 12005623

IUPAC(2-butoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide
SMILESCCCCOC(=O)C[N+](C)(C)CCOC1CC2CCC1(C)C2(C)C.[Br-]
InChIInChI=1S/C20H38NO3.BrH/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;1H/q+1;/p-1
InChIKeySVDISKQXPSJSLP-UHFFFAOYSA-M
MW420.43 g/mol
LogP0.64
Rot. Bonds9

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

(2-butoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide (PubChem CID 12005623) has the molecular formula C20H38BrNO3 and a molecular weight of 420.43 g/mol. Its IUPAC name is (2-butoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide.

Molecular Properties

Compound Name(2-butoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide
PubChem CID12005623
Molecular FormulaC20H38BrNO3
Molecular Weight420.43 g/mol
Exact Mass419.20
IUPAC Name(2-butoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide
SMILESCCCCOC(=O)C[N+](C)(C)CCOC1CC2CCC1(C)C2(C)C.[Br-]
InChIInChI=1S/C20H38NO3.BrH/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;1H/q+1;/p-1
InChIKeySVDISKQXPSJSLP-UHFFFAOYSA-M
XLogP0.64
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 50.64
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'}

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Frequently Asked Questions

What is the IUPAC name of (2-butoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide?
The IUPAC name of (2-butoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide (CID 12005623) is (2-butoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide.
What is the SMILES notation for (2-butoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide?
The canonical SMILES for (2-butoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide is CCCCOC(=O)C[N+](C)(C)CCOC1CC2CCC1(C)C2(C)C.[Br-].
What is the InChIKey of (2-butoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide?
The InChIKey is SVDISKQXPSJSLP-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H38NO3.BrH/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;1H/q+1;/p-1.
What are the key properties of (2-butoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide?
(2-butoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide has a molecular weight of 420.43 g/mol, XLogP of 0.64, 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-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide is sourced from PubChem (CID 12005623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).