trimethyl-(7-oxoazepan-2-yl)azanium

C9H19N2O+ — CID 88711435

IUPACtrimethyl-(7-oxoazepan-2-yl)azanium
SMILESC[N+](C)(C)C1CCCCC(=O)N1
InChIInChI=1S/C9H18N2O/c1-11(2,3)8-6-4-5-7-9(12)10-8/h8H,4-7H2,1-3H3/p+1
InChIKeyWNSNWEOMYKIYIC-UHFFFAOYSA-O
MW171.26 g/mol
LogP0.71
Rot. Bonds1

About trimethyl-(7-oxoazepan-2-yl)azanium

trimethyl-(7-oxoazepan-2-yl)azanium (PubChem CID 88711435) has the molecular formula C9H19N2O+ and a molecular weight of 171.26 g/mol. Its IUPAC name is trimethyl-(7-oxoazepan-2-yl)azanium.

Molecular Properties

Compound Nametrimethyl-(7-oxoazepan-2-yl)azanium
PubChem CID88711435
Molecular FormulaC9H19N2O+
Molecular Weight171.26 g/mol
Exact Mass171.15
IUPAC Nametrimethyl-(7-oxoazepan-2-yl)azanium
SMILESC[N+](C)(C)C1CCCCC(=O)N1
InChIInChI=1S/C9H18N2O/c1-11(2,3)8-6-4-5-7-9(12)10-8/h8H,4-7H2,1-3H3/p+1
InChIKeyWNSNWEOMYKIYIC-UHFFFAOYSA-O
XLogP0.71
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.26
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 trimethyl-(7-oxoazepan-2-yl)azanium?
The IUPAC name of trimethyl-(7-oxoazepan-2-yl)azanium (CID 88711435) is trimethyl-(7-oxoazepan-2-yl)azanium.
What is the SMILES notation for trimethyl-(7-oxoazepan-2-yl)azanium?
The canonical SMILES for trimethyl-(7-oxoazepan-2-yl)azanium is C[N+](C)(C)C1CCCCC(=O)N1.
What is the InChIKey of trimethyl-(7-oxoazepan-2-yl)azanium?
The InChIKey is WNSNWEOMYKIYIC-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H18N2O/c1-11(2,3)8-6-4-5-7-9(12)10-8/h8H,4-7H2,1-3H3/p+1.
What are the key properties of trimethyl-(7-oxoazepan-2-yl)azanium?
trimethyl-(7-oxoazepan-2-yl)azanium has a molecular weight of 171.26 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-(7-oxoazepan-2-yl)azanium is sourced from PubChem (CID 88711435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).