N'-[3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]methanimidamide

C11H24N4+2 — CID 21340625

IUPACN'-[3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]methanimidamide
SMILESC[N+]12CC[N+](CCC/N=C/N)(CC1)CC2
InChIInChI=1S/C11H24N4/c1-14-5-8-15(9-6-14,10-7-14)4-2-3-13-11-12/h11H,2-10H2,1H3,(H2,12,13)/q+2
InChIKeyWHCODPYBCACKCR-UHFFFAOYSA-N
MW212.34 g/mol
LogP-0.35
Rot. Bonds4

About N'-[3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]methanimidamide

N'-[3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]methanimidamide (PubChem CID 21340625) has the molecular formula C11H24N4+2 and a molecular weight of 212.34 g/mol. Its IUPAC name is N'-[3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]methanimidamide.

Molecular Properties

Compound NameN'-[3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]methanimidamide
PubChem CID21340625
Molecular FormulaC11H24N4+2
Molecular Weight212.34 g/mol
Exact Mass212.20
IUPAC NameN'-[3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]methanimidamide
SMILESC[N+]12CC[N+](CCC/N=C/N)(CC1)CC2
InChIInChI=1S/C11H24N4/c1-14-5-8-15(9-6-14,10-7-14)4-2-3-13-11-12/h11H,2-10H2,1H3,(H2,12,13)/q+2
InChIKeyWHCODPYBCACKCR-UHFFFAOYSA-N
XLogP-0.35
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N'-[3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]methanimidamide?
The IUPAC name of N'-[3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]methanimidamide (CID 21340625) is N'-[3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]methanimidamide.
What is the SMILES notation for N'-[3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]methanimidamide?
The canonical SMILES for N'-[3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]methanimidamide is C[N+]12CC[N+](CCC/N=C/N)(CC1)CC2.
What is the InChIKey of N'-[3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]methanimidamide?
The InChIKey is WHCODPYBCACKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N4/c1-14-5-8-15(9-6-14,10-7-14)4-2-3-13-11-12/h11H,2-10H2,1H3,(H2,12,13)/q+2.
What are the key properties of N'-[3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]methanimidamide?
N'-[3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]methanimidamide has a molecular weight of 212.34 g/mol, XLogP of -0.35, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)propyl]methanimidamide is sourced from PubChem (CID 21340625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).