dimethyl-[2-(3-methylbutoxy)-2-oxoethyl]-[3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]azanium

C22H40NO4+ — CID 3939839

About dimethyl-[2-(3-methylbutoxy)-2-oxoethyl]-[3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]azanium

dimethyl-[2-(3-methylbutoxy)-2-oxoethyl]-[3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]azanium (PubChem CID 3939839) has the molecular formula C22H40NO4+ and a molecular weight of 382.57 g/mol. Its IUPAC name is dimethyl-[2-(3-methylbutoxy)-2-oxoethyl]-[3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]azanium.

Molecular Properties

• Compound Name: dimethyl-[2-(3-methylbutoxy)-2-oxoethyl]-[3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]azanium
• PubChem CID: 3939839
• Molecular Formula: C22H40NO4+
• Molecular Weight: 382.57 g/mol
• Exact Mass: 382.30
• IUPAC Name: dimethyl-[2-(3-methylbutoxy)-2-oxoethyl]-[3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]azanium
• SMILES: CC(C)CCOC(=O)C[N+](C)(C)CCC(=O)OC1CC2CCC1(C)C2(C)C
• InChI: InChI=1S/C22H40NO4/c1-16(2)10-13-26-20(25)15-23(6,7)12-9-19(24)27-18-14-17-8-11-22(18,5)21(17,3)4/h16-18H,8-15H2,1-7H3/q+1
• InChIKey: ZBJRILSCLCDELC-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	382.57
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl-[2-(3-methylbutoxy)-2-oxoethyl]-[3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]azanium?

The IUPAC name of dimethyl-[2-(3-methylbutoxy)-2-oxoethyl]-[3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]azanium (CID 3939839) is dimethyl-[2-(3-methylbutoxy)-2-oxoethyl]-[3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]azanium.

What is the SMILES notation for dimethyl-[2-(3-methylbutoxy)-2-oxoethyl]-[3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]azanium?

The canonical SMILES for dimethyl-[2-(3-methylbutoxy)-2-oxoethyl]-[3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]azanium is CC(C)CCOC(=O)C[N+](C)(C)CCC(=O)OC1CC2CCC1(C)C2(C)C.

What is the InChIKey of dimethyl-[2-(3-methylbutoxy)-2-oxoethyl]-[3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]azanium?

The InChIKey is ZBJRILSCLCDELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40NO4/c1-16(2)10-13-26-20(25)15-23(6,7)12-9-19(24)27-18-14-17-8-11-22(18,5)21(17,3)4/h16-18H,8-15H2,1-7H3/q+1.

What are the key properties of dimethyl-[2-(3-methylbutoxy)-2-oxoethyl]-[3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]azanium?

dimethyl-[2-(3-methylbutoxy)-2-oxoethyl]-[3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]azanium has a molecular weight of 382.57 g/mol, XLogP of 3.80, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[2-(3-methylbutoxy)-2-oxoethyl]-[3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]propyl]azanium is sourced from PubChem (CID 3939839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).