(diaminomethylideneamino)-trimethylazanium

C4H13N4+ — CID 174489618

IUPAC(diaminomethylideneamino)-trimethylazanium
SMILESC[N+](C)(C)N=C(N)N
InChIInChI=1S/C4H13N4/c1-8(2,3)7-4(5)6/h1-3H3,(H4,5,6,7)/q+1
InChIKeyJGHYCSKFGGBXLT-UHFFFAOYSA-N
MW117.18 g/mol
LogP-1.12
Rot. Bonds1

About (diaminomethylideneamino)-trimethylazanium

(diaminomethylideneamino)-trimethylazanium (PubChem CID 174489618) has the molecular formula C4H13N4+ and a molecular weight of 117.18 g/mol. Its IUPAC name is (diaminomethylideneamino)-trimethylazanium.

Molecular Properties

Compound Name(diaminomethylideneamino)-trimethylazanium
PubChem CID174489618
Molecular FormulaC4H13N4+
Molecular Weight117.18 g/mol
Exact Mass117.11
IUPAC Name(diaminomethylideneamino)-trimethylazanium
SMILESC[N+](C)(C)N=C(N)N
InChIInChI=1S/C4H13N4/c1-8(2,3)7-4(5)6/h1-3H3,(H4,5,6,7)/q+1
InChIKeyJGHYCSKFGGBXLT-UHFFFAOYSA-N
XLogP-1.12
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.18
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (diaminomethylideneamino)-trimethylazanium?
The IUPAC name of (diaminomethylideneamino)-trimethylazanium (CID 174489618) is (diaminomethylideneamino)-trimethylazanium.
What is the SMILES notation for (diaminomethylideneamino)-trimethylazanium?
The canonical SMILES for (diaminomethylideneamino)-trimethylazanium is C[N+](C)(C)N=C(N)N.
What is the InChIKey of (diaminomethylideneamino)-trimethylazanium?
The InChIKey is JGHYCSKFGGBXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H13N4/c1-8(2,3)7-4(5)6/h1-3H3,(H4,5,6,7)/q+1.
What are the key properties of (diaminomethylideneamino)-trimethylazanium?
(diaminomethylideneamino)-trimethylazanium has a molecular weight of 117.18 g/mol, XLogP of -1.12, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (diaminomethylideneamino)-trimethylazanium is sourced from PubChem (CID 174489618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).