2-[7-(dimethylcarbamoyloxy)-3-oxo-1,4-benzoxazin-4-yl]ethyl-triethylazanium iodide

C19H30IN3O4 — CID 13416875

IUPAC2-[7-(dimethylcarbamoyloxy)-3-oxo-1,4-benzoxazin-4-yl]ethyl-triethylazanium iodide
SMILESCC[N+](CC)(CC)CCN1C(=O)COc2cc(OC(=O)N(C)C)ccc21.[I-]
InChIInChI=1S/C19H30N3O4.HI/c1-6-22(7-2,8-3)12-11-21-16-10-9-15(26-19(24)20(4)5)13-17(16)25-14-18(21)23;/h9-10,13H,6-8,11-12,14H2,1-5H3;1H/q+1;/p-1
InChIKeyMXBBKCOUJMIAKM-UHFFFAOYSA-M
MW491.37 g/mol
LogP-0.65
Rot. Bonds7

About 2-[7-(dimethylcarbamoyloxy)-3-oxo-1,4-benzoxazin-4-yl]ethyl-triethylazanium iodide

2-[7-(dimethylcarbamoyloxy)-3-oxo-1,4-benzoxazin-4-yl]ethyl-triethylazanium iodide (PubChem CID 13416875) has the molecular formula C19H30IN3O4 and a molecular weight of 491.37 g/mol. Its IUPAC name is 2-[7-(dimethylcarbamoyloxy)-3-oxo-1,4-benzoxazin-4-yl]ethyl-triethylazanium iodide.

Molecular Properties

Compound Name2-[7-(dimethylcarbamoyloxy)-3-oxo-1,4-benzoxazin-4-yl]ethyl-triethylazanium iodide
PubChem CID13416875
Molecular FormulaC19H30IN3O4
Molecular Weight491.37 g/mol
Exact Mass491.13
IUPAC Name2-[7-(dimethylcarbamoyloxy)-3-oxo-1,4-benzoxazin-4-yl]ethyl-triethylazanium iodide
SMILESCC[N+](CC)(CC)CCN1C(=O)COc2cc(OC(=O)N(C)C)ccc21.[I-]
InChIInChI=1S/C19H30N3O4.HI/c1-6-22(7-2,8-3)12-11-21-16-10-9-15(26-19(24)20(4)5)13-17(16)25-14-18(21)23;/h9-10,13H,6-8,11-12,14H2,1-5H3;1H/q+1;/p-1
InChIKeyMXBBKCOUJMIAKM-UHFFFAOYSA-M
XLogP-0.65
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.37
LogP ≤ 5-0.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-[7-(dimethylcarbamoyloxy)-3-oxo-1,4-benzoxazin-4-yl]ethyl-triethylazanium iodide?
The IUPAC name of 2-[7-(dimethylcarbamoyloxy)-3-oxo-1,4-benzoxazin-4-yl]ethyl-triethylazanium iodide (CID 13416875) is 2-[7-(dimethylcarbamoyloxy)-3-oxo-1,4-benzoxazin-4-yl]ethyl-triethylazanium iodide.
What is the SMILES notation for 2-[7-(dimethylcarbamoyloxy)-3-oxo-1,4-benzoxazin-4-yl]ethyl-triethylazanium iodide?
The canonical SMILES for 2-[7-(dimethylcarbamoyloxy)-3-oxo-1,4-benzoxazin-4-yl]ethyl-triethylazanium iodide is CC[N+](CC)(CC)CCN1C(=O)COc2cc(OC(=O)N(C)C)ccc21.[I-].
What is the InChIKey of 2-[7-(dimethylcarbamoyloxy)-3-oxo-1,4-benzoxazin-4-yl]ethyl-triethylazanium iodide?
The InChIKey is MXBBKCOUJMIAKM-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H30N3O4.HI/c1-6-22(7-2,8-3)12-11-21-16-10-9-15(26-19(24)20(4)5)13-17(16)25-14-18(21)23;/h9-10,13H,6-8,11-12,14H2,1-5H3;1H/q+1;/p-1.
What are the key properties of 2-[7-(dimethylcarbamoyloxy)-3-oxo-1,4-benzoxazin-4-yl]ethyl-triethylazanium iodide?
2-[7-(dimethylcarbamoyloxy)-3-oxo-1,4-benzoxazin-4-yl]ethyl-triethylazanium iodide has a molecular weight of 491.37 g/mol, XLogP of -0.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(dimethylcarbamoyloxy)-3-oxo-1,4-benzoxazin-4-yl]ethyl-triethylazanium iodide is sourced from PubChem (CID 13416875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).