dimethyl-[(2-oxoazepan-1-yl)methylidene]azanium

C9H17N2O+ — CID 101433090

IUPACdimethyl-[(2-oxoazepan-1-yl)methylidene]azanium
SMILESC[N+](C)=CN1CCCCCC1=O
InChIInChI=1S/C9H17N2O/c1-10(2)8-11-7-5-3-4-6-9(11)12/h8H,3-7H2,1-2H3/q+1
InChIKeyMFAQATAQURYVBY-UHFFFAOYSA-N
MW169.25 g/mol
LogP0.69
Rot. Bonds1

About dimethyl-[(2-oxoazepan-1-yl)methylidene]azanium

dimethyl-[(2-oxoazepan-1-yl)methylidene]azanium (PubChem CID 101433090) has the molecular formula C9H17N2O+ and a molecular weight of 169.25 g/mol. Its IUPAC name is dimethyl-[(2-oxoazepan-1-yl)methylidene]azanium.

Molecular Properties

Compound Namedimethyl-[(2-oxoazepan-1-yl)methylidene]azanium
PubChem CID101433090
Molecular FormulaC9H17N2O+
Molecular Weight169.25 g/mol
Exact Mass169.13
IUPAC Namedimethyl-[(2-oxoazepan-1-yl)methylidene]azanium
SMILESC[N+](C)=CN1CCCCCC1=O
InChIInChI=1S/C9H17N2O/c1-10(2)8-11-7-5-3-4-6-9(11)12/h8H,3-7H2,1-2H3/q+1
InChIKeyMFAQATAQURYVBY-UHFFFAOYSA-N
XLogP0.69
TPSA23.32 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[(2-oxoazepan-1-yl)methylidene]azanium?
The IUPAC name of dimethyl-[(2-oxoazepan-1-yl)methylidene]azanium (CID 101433090) is dimethyl-[(2-oxoazepan-1-yl)methylidene]azanium.
What is the SMILES notation for dimethyl-[(2-oxoazepan-1-yl)methylidene]azanium?
The canonical SMILES for dimethyl-[(2-oxoazepan-1-yl)methylidene]azanium is C[N+](C)=CN1CCCCCC1=O.
What is the InChIKey of dimethyl-[(2-oxoazepan-1-yl)methylidene]azanium?
The InChIKey is MFAQATAQURYVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N2O/c1-10(2)8-11-7-5-3-4-6-9(11)12/h8H,3-7H2,1-2H3/q+1.
What are the key properties of dimethyl-[(2-oxoazepan-1-yl)methylidene]azanium?
dimethyl-[(2-oxoazepan-1-yl)methylidene]azanium has a molecular weight of 169.25 g/mol, XLogP of 0.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(2-oxoazepan-1-yl)methylidene]azanium is sourced from PubChem (CID 101433090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).