trimethyl-(4-methyl-1,4-diazepan-1-yl)azanium

C9H22N3+ — CID 123818168

IUPACtrimethyl-(4-methyl-1,4-diazepan-1-yl)azanium
SMILESCN1CCCN([N+](C)(C)C)CC1
InChIInChI=1S/C9H22N3/c1-10-6-5-7-11(9-8-10)12(2,3)4/h5-9H2,1-4H3/q+1
InChIKeyKNWPLGGAGBJDTR-UHFFFAOYSA-N
MW172.30 g/mol
LogP0.25
Rot. Bonds1

About trimethyl-(4-methyl-1,4-diazepan-1-yl)azanium

trimethyl-(4-methyl-1,4-diazepan-1-yl)azanium (PubChem CID 123818168) has the molecular formula C9H22N3+ and a molecular weight of 172.30 g/mol. Its IUPAC name is trimethyl-(4-methyl-1,4-diazepan-1-yl)azanium.

Molecular Properties

Compound Nametrimethyl-(4-methyl-1,4-diazepan-1-yl)azanium
PubChem CID123818168
Molecular FormulaC9H22N3+
Molecular Weight172.30 g/mol
Exact Mass172.18
IUPAC Nametrimethyl-(4-methyl-1,4-diazepan-1-yl)azanium
SMILESCN1CCCN([N+](C)(C)C)CC1
InChIInChI=1S/C9H22N3/c1-10-6-5-7-11(9-8-10)12(2,3)4/h5-9H2,1-4H3/q+1
InChIKeyKNWPLGGAGBJDTR-UHFFFAOYSA-N
XLogP0.25
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.30
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-methyl-1,4-diazepan-1-yl)azanium?
The IUPAC name of trimethyl-(4-methyl-1,4-diazepan-1-yl)azanium (CID 123818168) is trimethyl-(4-methyl-1,4-diazepan-1-yl)azanium.
What is the SMILES notation for trimethyl-(4-methyl-1,4-diazepan-1-yl)azanium?
The canonical SMILES for trimethyl-(4-methyl-1,4-diazepan-1-yl)azanium is CN1CCCN([N+](C)(C)C)CC1.
What is the InChIKey of trimethyl-(4-methyl-1,4-diazepan-1-yl)azanium?
The InChIKey is KNWPLGGAGBJDTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N3/c1-10-6-5-7-11(9-8-10)12(2,3)4/h5-9H2,1-4H3/q+1.
What are the key properties of trimethyl-(4-methyl-1,4-diazepan-1-yl)azanium?
trimethyl-(4-methyl-1,4-diazepan-1-yl)azanium has a molecular weight of 172.30 g/mol, XLogP of 0.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-(4-methyl-1,4-diazepan-1-yl)azanium is sourced from PubChem (CID 123818168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).