1-acetyl-1-methylazepan-1-ium-4-one acetate

C11H19NO4 — CID 134893688

IUPAC1-acetyl-1-methylazepan-1-ium-4-one acetate
SMILESCC(=O)[N+]1(C)CCCC(=O)CC1.CC(=O)[O-]
InChIInChI=1S/C9H16NO2.C2H4O2/c1-8(11)10(2)6-3-4-9(12)5-7-10;1-2(3)4/h3-7H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyIEALTYGVDGZOPG-UHFFFAOYSA-M
MW229.28 g/mol
LogP-0.51
Rot. Bonds

About 1-acetyl-1-methylazepan-1-ium-4-one acetate

1-acetyl-1-methylazepan-1-ium-4-one acetate (PubChem CID 134893688) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 1-acetyl-1-methylazepan-1-ium-4-one acetate.

Molecular Properties

Compound Name1-acetyl-1-methylazepan-1-ium-4-one acetate
PubChem CID134893688
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name1-acetyl-1-methylazepan-1-ium-4-one acetate
SMILESCC(=O)[N+]1(C)CCCC(=O)CC1.CC(=O)[O-]
InChIInChI=1S/C9H16NO2.C2H4O2/c1-8(11)10(2)6-3-4-9(12)5-7-10;1-2(3)4/h3-7H2,1-2H3;1H3,(H,3,4)/q+1;/p-1
InChIKeyIEALTYGVDGZOPG-UHFFFAOYSA-M
XLogP-0.51
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-acetyl-1-methylazepan-1-ium-4-one acetate?
The IUPAC name of 1-acetyl-1-methylazepan-1-ium-4-one acetate (CID 134893688) is 1-acetyl-1-methylazepan-1-ium-4-one acetate.
What is the SMILES notation for 1-acetyl-1-methylazepan-1-ium-4-one acetate?
The canonical SMILES for 1-acetyl-1-methylazepan-1-ium-4-one acetate is CC(=O)[N+]1(C)CCCC(=O)CC1.CC(=O)[O-].
What is the InChIKey of 1-acetyl-1-methylazepan-1-ium-4-one acetate?
The InChIKey is IEALTYGVDGZOPG-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H16NO2.C2H4O2/c1-8(11)10(2)6-3-4-9(12)5-7-10;1-2(3)4/h3-7H2,1-2H3;1H3,(H,3,4)/q+1;/p-1.
What are the key properties of 1-acetyl-1-methylazepan-1-ium-4-one acetate?
1-acetyl-1-methylazepan-1-ium-4-one acetate has a molecular weight of 229.28 g/mol, XLogP of -0.51, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-1-methylazepan-1-ium-4-one acetate is sourced from PubChem (CID 134893688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).