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

C10H23N4+3 — CID 135597360

IUPACaminomethylidene-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]azanium
SMILESC[N+]12CC[N+](CC/[NH+]=C/N)(CC1)CC2
InChIInChI=1S/C10H22N4/c1-13-4-7-14(8-5-13,9-6-13)3-2-12-10-11/h10H,2-9H2,1H3,(H2,11,12)/q+2/p+1
InChIKeyPGXYTCHDYBADRR-UHFFFAOYSA-O
MW199.32 g/mol
LogP-2.66
Rot. Bonds3

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

aminomethylidene-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]azanium (PubChem CID 135597360) has the molecular formula C10H23N4+3 and a molecular weight of 199.32 g/mol. Its IUPAC name is aminomethylidene-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]azanium.

Molecular Properties

Compound Nameaminomethylidene-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]azanium
PubChem CID135597360
Molecular FormulaC10H23N4+3
Molecular Weight199.32 g/mol
Exact Mass199.19
IUPAC Nameaminomethylidene-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]azanium
SMILESC[N+]12CC[N+](CC/[NH+]=C/N)(CC1)CC2
InChIInChI=1S/C10H22N4/c1-13-4-7-14(8-5-13,9-6-13)3-2-12-10-11/h10H,2-9H2,1H3,(H2,11,12)/q+2/p+1
InChIKeyPGXYTCHDYBADRR-UHFFFAOYSA-O
XLogP-2.66
TPSA39.99 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.32
LogP ≤ 5-2.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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 aminomethylidene-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]azanium?
The IUPAC name of aminomethylidene-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]azanium (CID 135597360) is aminomethylidene-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]azanium.
What is the SMILES notation for aminomethylidene-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]azanium?
The canonical SMILES for aminomethylidene-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]azanium is C[N+]12CC[N+](CC/[NH+]=C/N)(CC1)CC2.
What is the InChIKey of aminomethylidene-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]azanium?
The InChIKey is PGXYTCHDYBADRR-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H22N4/c1-13-4-7-14(8-5-13,9-6-13)3-2-12-10-11/h10H,2-9H2,1H3,(H2,11,12)/q+2/p+1.
What are the key properties of aminomethylidene-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]azanium?
aminomethylidene-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]azanium has a molecular weight of 199.32 g/mol, XLogP of -2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethylidene-[2-(4-methyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)ethyl]azanium is sourced from PubChem (CID 135597360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).