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

C11H24N5+3 — CID 21340616

IUPAC3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidin-1-ium-1-carboximidamide
SMILES[H]/N=C(\N)[NH+]1CC([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/p+1
InChIKeyIGXDRFZIDGWUOA-UHFFFAOYSA-O
MW226.35 g/mol
LogP-2.56
Rot. Bonds1

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

3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidin-1-ium-1-carboximidamide (PubChem CID 21340616) has the molecular formula C11H24N5+3 and a molecular weight of 226.35 g/mol. Its IUPAC name is 3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidin-1-ium-1-carboximidamide.

Molecular Properties

Compound Name3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidin-1-ium-1-carboximidamide
PubChem CID21340616
Molecular FormulaC11H24N5+3
Molecular Weight226.35 g/mol
Exact Mass226.20
IUPAC Name3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidin-1-ium-1-carboximidamide
SMILES[H]/N=C(\N)[NH+]1CC([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/p+1
InChIKeyIGXDRFZIDGWUOA-UHFFFAOYSA-O
XLogP-2.56
TPSA54.31 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.35
LogP ≤ 5-2.56
H-Bond Donors ≤ 53
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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Related Compounds

CID 21340614
CID 21340614
CID 21340615
CID 21340615
CID 21340617
CID 21340617
CID 21340618
CID 21340618
CID 21340673
CID 21340673
CID 21340674
CID 21340674
CID 112374658
CID 112374658
CID 112374670
CID 112374670
CID 112374679
CID 112374679
CID 112374680
CID 112374680
CID 112374924
CID 112374924
CID 112374925
CID 112374925

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidin-1-ium-1-carboximidamide?
The IUPAC name of 3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidin-1-ium-1-carboximidamide (CID 21340616) is 3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidin-1-ium-1-carboximidamide.
What is the SMILES notation for 3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidin-1-ium-1-carboximidamide?
The canonical SMILES for 3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidin-1-ium-1-carboximidamide is [H]/N=C(\N)[NH+]1CC([N+]23CC[N+](C)(CC2)CC3)C1.
What is the InChIKey of 3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidin-1-ium-1-carboximidamide?
The InChIKey is IGXDRFZIDGWUOA-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidin-1-ium-1-carboximidamide?
3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)azetidin-1-ium-1-carboximidamide has a molecular weight of 226.35 g/mol, XLogP of -2.56, 1 rotatable bonds, 3 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)azetidin-1-ium-1-carboximidamide is sourced from PubChem (CID 21340616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).