N'-[3-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]propyl]methanimidamide

C13H29N5+2 — CID 21340642

IUPACN'-[3-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]propyl]methanimidamide
SMILESC[N+]12CC[N+](CCNCCC/N=C/N)(CC1)CC2
InChIInChI=1S/C13H29N5/c1-17-7-10-18(11-8-17,12-9-17)6-5-15-3-2-4-16-13-14/h13,15H,2-12H2,1H3,(H2,14,16)/q+2
InChIKeyHMEPODHCZKPZSF-UHFFFAOYSA-N
MW255.41 g/mol
LogP-0.76
Rot. Bonds7

About N'-[3-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]propyl]methanimidamide

N'-[3-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]propyl]methanimidamide (PubChem CID 21340642) has the molecular formula C13H29N5+2 and a molecular weight of 255.41 g/mol. Its IUPAC name is N'-[3-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]propyl]methanimidamide.

Molecular Properties

Compound NameN'-[3-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]propyl]methanimidamide
PubChem CID21340642
Molecular FormulaC13H29N5+2
Molecular Weight255.41 g/mol
Exact Mass255.24
IUPAC NameN'-[3-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]propyl]methanimidamide
SMILESC[N+]12CC[N+](CCNCCC/N=C/N)(CC1)CC2
InChIInChI=1S/C13H29N5/c1-17-7-10-18(11-8-17,12-9-17)6-5-15-3-2-4-16-13-14/h13,15H,2-12H2,1H3,(H2,14,16)/q+2
InChIKeyHMEPODHCZKPZSF-UHFFFAOYSA-N
XLogP-0.76
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 5-0.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]propyl]methanimidamide?
The IUPAC name of N'-[3-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]propyl]methanimidamide (CID 21340642) is N'-[3-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]propyl]methanimidamide.
What is the SMILES notation for N'-[3-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]propyl]methanimidamide?
The canonical SMILES for N'-[3-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]propyl]methanimidamide is C[N+]12CC[N+](CCNCCC/N=C/N)(CC1)CC2.
What is the InChIKey of N'-[3-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]propyl]methanimidamide?
The InChIKey is HMEPODHCZKPZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N5/c1-17-7-10-18(11-8-17,12-9-17)6-5-15-3-2-4-16-13-14/h13,15H,2-12H2,1H3,(H2,14,16)/q+2.
What are the key properties of N'-[3-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]propyl]methanimidamide?
N'-[3-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]propyl]methanimidamide has a molecular weight of 255.41 g/mol, XLogP of -0.76, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]propyl]methanimidamide is sourced from PubChem (CID 21340642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).