3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidine-1-carboximidamide

C11H23N5+2 — CID 21340617

IUPAC3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CC([N+]23CC[N+](C)(CC2)CC3)C1
InChIInChI=1S/C11H23N5/c1-15-2-5-16(6-3-15,7-4-15)10-8-14(9-10)11(12)13/h10H,2-9H2,1H3,(H3,12,13)/q+2
InChIKeyIGXDRFZIDGWUOA-UHFFFAOYSA-N
MW225.34 g/mol
LogP-1.15
Rot. Bonds1

About 3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidine-1-carboximidamide

3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidine-1-carboximidamide (PubChem CID 21340617) has the molecular formula C11H23N5+2 and a molecular weight of 225.34 g/mol. Its IUPAC name is 3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidine-1-carboximidamide.

Molecular Properties

Compound Name3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidine-1-carboximidamide
PubChem CID21340617
Molecular FormulaC11H23N5+2
Molecular Weight225.34 g/mol
Exact Mass225.19
IUPAC Name3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CC([N+]23CC[N+](C)(CC2)CC3)C1
InChIInChI=1S/C11H23N5/c1-15-2-5-16(6-3-15,7-4-15)10-8-14(9-10)11(12)13/h10H,2-9H2,1H3,(H3,12,13)/q+2
InChIKeyIGXDRFZIDGWUOA-UHFFFAOYSA-N
XLogP-1.15
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidine-1-carboximidamide?
The IUPAC name of 3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidine-1-carboximidamide (CID 21340617) is 3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidine-1-carboximidamide.
What is the SMILES notation for 3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidine-1-carboximidamide?
The canonical SMILES for 3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidine-1-carboximidamide is [H]/N=C(\N)N1CC([N+]23CC[N+](C)(CC2)CC3)C1.
What is the InChIKey of 3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidine-1-carboximidamide?
The InChIKey is IGXDRFZIDGWUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N5/c1-15-2-5-16(6-3-15,7-4-15)10-8-14(9-10)11(12)13/h10H,2-9H2,1H3,(H3,12,13)/q+2.
What are the key properties of 3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidine-1-carboximidamide?
3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidine-1-carboximidamide has a molecular weight of 225.34 g/mol, XLogP of -1.15, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidine-1-carboximidamide is sourced from PubChem (CID 21340617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).