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

C18H34BrNO3 — CID 44656242

IUPAC(2-ethoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide
SMILESCCOC(=O)C[N+](C)(C)CCOC1CC2CCC1(C)C2(C)C.[Br-]
InChIInChI=1S/C18H34NO3.BrH/c1-7-21-16(20)13-19(5,6)10-11-22-15-12-14-8-9-18(15,4)17(14,2)3;/h14-15H,7-13H2,1-6H3;1H/q+1;/p-1
InChIKeyMDTAYABKVZCKKF-UHFFFAOYSA-M
MW392.38 g/mol
LogP-0.14
Rot. Bonds7

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

(2-ethoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide (PubChem CID 44656242) has the molecular formula C18H34BrNO3 and a molecular weight of 392.38 g/mol. Its IUPAC name is (2-ethoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide.

Molecular Properties

Compound Name(2-ethoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide
PubChem CID44656242
Molecular FormulaC18H34BrNO3
Molecular Weight392.38 g/mol
Exact Mass391.17
IUPAC Name(2-ethoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide
SMILESCCOC(=O)C[N+](C)(C)CCOC1CC2CCC1(C)C2(C)C.[Br-]
InChIInChI=1S/C18H34NO3.BrH/c1-7-21-16(20)13-19(5,6)10-11-22-15-12-14-8-9-18(15,4)17(14,2)3;/h14-15H,7-13H2,1-6H3;1H/q+1;/p-1
InChIKeyMDTAYABKVZCKKF-UHFFFAOYSA-M
XLogP-0.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 5-0.14
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-ethoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide?
The IUPAC name of (2-ethoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide (CID 44656242) is (2-ethoxy-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-ethoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide?
The canonical SMILES for (2-ethoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide is CCOC(=O)C[N+](C)(C)CCOC1CC2CCC1(C)C2(C)C.[Br-].
What is the InChIKey of (2-ethoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide?
The InChIKey is MDTAYABKVZCKKF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H34NO3.BrH/c1-7-21-16(20)13-19(5,6)10-11-22-15-12-14-8-9-18(15,4)17(14,2)3;/h14-15H,7-13H2,1-6H3;1H/q+1;/p-1.
What are the key properties of (2-ethoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide?
(2-ethoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide has a molecular weight of 392.38 g/mol, XLogP of -0.14, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide is sourced from PubChem (CID 44656242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).