aminomethylidene-[2-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]ethyl]azanium

C12H28N5+3 — CID 135597362

IUPACaminomethylidene-[2-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]ethyl]azanium
SMILESC[N+]12CC[N+](CCNCC/[NH+]=C/N)(CC1)CC2
InChIInChI=1S/C12H27N5/c1-16-6-9-17(10-7-16,11-8-16)5-4-14-2-3-15-12-13/h12,14H,2-11H2,1H3,(H2,13,15)/q+2/p+1
InChIKeyJBDHSHZSLXIYKQ-UHFFFAOYSA-O
MW242.39 g/mol
LogP-3.07
Rot. Bonds6

About aminomethylidene-[2-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]ethyl]azanium

aminomethylidene-[2-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]ethyl]azanium (PubChem CID 135597362) has the molecular formula C12H28N5+3 and a molecular weight of 242.39 g/mol. Its IUPAC name is aminomethylidene-[2-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]ethyl]azanium.

Molecular Properties

Compound Nameaminomethylidene-[2-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]ethyl]azanium
PubChem CID135597362
Molecular FormulaC12H28N5+3
Molecular Weight242.39 g/mol
Exact Mass242.23
IUPAC Nameaminomethylidene-[2-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]ethyl]azanium
SMILESC[N+]12CC[N+](CCNCC/[NH+]=C/N)(CC1)CC2
InChIInChI=1S/C12H27N5/c1-16-6-9-17(10-7-16,11-8-16)5-4-14-2-3-15-12-13/h12,14H,2-11H2,1H3,(H2,13,15)/q+2/p+1
InChIKeyJBDHSHZSLXIYKQ-UHFFFAOYSA-O
XLogP-3.07
TPSA52.02 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 5-3.07
H-Bond Donors ≤ 53
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'}

Analyze aminomethylidene-[2-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]ethyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of aminomethylidene-[2-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]ethyl]azanium?
The IUPAC name of aminomethylidene-[2-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]ethyl]azanium (CID 135597362) is aminomethylidene-[2-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]ethyl]azanium.
What is the SMILES notation for aminomethylidene-[2-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]ethyl]azanium?
The canonical SMILES for aminomethylidene-[2-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]ethyl]azanium is C[N+]12CC[N+](CCNCC/[NH+]=C/N)(CC1)CC2.
What is the InChIKey of aminomethylidene-[2-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]ethyl]azanium?
The InChIKey is JBDHSHZSLXIYKQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H27N5/c1-16-6-9-17(10-7-16,11-8-16)5-4-14-2-3-15-12-13/h12,14H,2-11H2,1H3,(H2,13,15)/q+2/p+1.
What are the key properties of aminomethylidene-[2-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]ethyl]azanium?
aminomethylidene-[2-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]ethyl]azanium has a molecular weight of 242.39 g/mol, XLogP of -3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethylidene-[2-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethylamino]ethyl]azanium is sourced from PubChem (CID 135597362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).