diaminomethylidene(diethyl)azanium

C5H14N3+ — CID 5243947

IUPACdiaminomethylidene(diethyl)azanium
SMILESCC[N+](CC)=C(N)N
InChIInChI=1S/C5H13N3/c1-3-8(4-2)5(6)7/h3-4H2,1-2H3,(H3,6,7)/p+1
InChIKeyPDDWJLGBNYUCQO-UHFFFAOYSA-O
MW116.19 g/mol
LogP-0.69
Rot. Bonds2

About diaminomethylidene(diethyl)azanium

diaminomethylidene(diethyl)azanium (PubChem CID 5243947) has the molecular formula C5H14N3+ and a molecular weight of 116.19 g/mol. Its IUPAC name is diaminomethylidene(diethyl)azanium.

Molecular Properties

Compound Namediaminomethylidene(diethyl)azanium
PubChem CID5243947
Molecular FormulaC5H14N3+
Molecular Weight116.19 g/mol
Exact Mass116.12
IUPAC Namediaminomethylidene(diethyl)azanium
SMILESCC[N+](CC)=C(N)N
InChIInChI=1S/C5H13N3/c1-3-8(4-2)5(6)7/h3-4H2,1-2H3,(H3,6,7)/p+1
InChIKeyPDDWJLGBNYUCQO-UHFFFAOYSA-O
XLogP-0.69
TPSA55.05 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.19
LogP ≤ 5-0.69
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_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diaminomethylidene(diethyl)azanium?
The IUPAC name of diaminomethylidene(diethyl)azanium (CID 5243947) is diaminomethylidene(diethyl)azanium.
What is the SMILES notation for diaminomethylidene(diethyl)azanium?
The canonical SMILES for diaminomethylidene(diethyl)azanium is CC[N+](CC)=C(N)N.
What is the InChIKey of diaminomethylidene(diethyl)azanium?
The InChIKey is PDDWJLGBNYUCQO-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H13N3/c1-3-8(4-2)5(6)7/h3-4H2,1-2H3,(H3,6,7)/p+1.
What are the key properties of diaminomethylidene(diethyl)azanium?
diaminomethylidene(diethyl)azanium has a molecular weight of 116.19 g/mol, XLogP of -0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene(diethyl)azanium is sourced from PubChem (CID 5243947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).