2-[(diaminomethylideneamino)methyl-dimethylazaniumyl]acetate

C6H14N4O2 — CID 172817724

IUPAC2-[(diaminomethylideneamino)methyl-dimethylazaniumyl]acetate
SMILESC[N+](C)(CN=C(N)N)CC(=O)[O-]
InChIInChI=1S/C6H14N4O2/c1-10(2,3-5(11)12)4-9-6(7)8/h3-4H2,1-2H3,(H4-,7,8,9,11,12)
InChIKeyTUJVCBIJEQDWJO-UHFFFAOYSA-N
MW174.20 g/mol
LogP-2.96
Rot. Bonds4

About 2-[(diaminomethylideneamino)methyl-dimethylazaniumyl]acetate

2-[(diaminomethylideneamino)methyl-dimethylazaniumyl]acetate (PubChem CID 172817724) has the molecular formula C6H14N4O2 and a molecular weight of 174.20 g/mol. Its IUPAC name is 2-[(diaminomethylideneamino)methyl-dimethylazaniumyl]acetate.

Molecular Properties

Compound Name2-[(diaminomethylideneamino)methyl-dimethylazaniumyl]acetate
PubChem CID172817724
Molecular FormulaC6H14N4O2
Molecular Weight174.20 g/mol
Exact Mass174.11
IUPAC Name2-[(diaminomethylideneamino)methyl-dimethylazaniumyl]acetate
SMILESC[N+](C)(CN=C(N)N)CC(=O)[O-]
InChIInChI=1S/C6H14N4O2/c1-10(2,3-5(11)12)4-9-6(7)8/h3-4H2,1-2H3,(H4-,7,8,9,11,12)
InChIKeyTUJVCBIJEQDWJO-UHFFFAOYSA-N
XLogP-2.96
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 5-2.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

2-[carbamoyl(dimethyl)azaniumyl]acetate
CID 87750916
2-[dimethyl(prop-2-enyl)azaniumyl]acetate
CID 87969479
2-[tri((113C)methyl)azaniumyl]acetate
CID 171379439
azane;2-(trimethylazaniumyl)acetate
CID 19995695
sulfanium 2-(trimethylazaniumyl)acetate
CID 22046245
3-(diaminomethylideneamino)propanoate
CID 19020673
CID 135390032
CID 135390032
2-[dimethyl-[(2,2,2-trifluoroacetyl)oxymethyl]azaniumyl]acetate
CID 140799684
2-[dodecyl(dimethyl)azaniumyl]acetate
CID 172850444
formonitrile;2-(trimethylazaniumyl)acetate
CID 173415938
butane;2-(trimethylazaniumyl)acetate
CID 129220851
dimethylazanium;2-(trimethylazaniumyl)acetate
CID 22558275

Frequently Asked Questions

What is the IUPAC name of 2-[(diaminomethylideneamino)methyl-dimethylazaniumyl]acetate?
The IUPAC name of 2-[(diaminomethylideneamino)methyl-dimethylazaniumyl]acetate (CID 172817724) is 2-[(diaminomethylideneamino)methyl-dimethylazaniumyl]acetate.
What is the SMILES notation for 2-[(diaminomethylideneamino)methyl-dimethylazaniumyl]acetate?
The canonical SMILES for 2-[(diaminomethylideneamino)methyl-dimethylazaniumyl]acetate is C[N+](C)(CN=C(N)N)CC(=O)[O-].
What is the InChIKey of 2-[(diaminomethylideneamino)methyl-dimethylazaniumyl]acetate?
The InChIKey is TUJVCBIJEQDWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N4O2/c1-10(2,3-5(11)12)4-9-6(7)8/h3-4H2,1-2H3,(H4-,7,8,9,11,12).
What are the key properties of 2-[(diaminomethylideneamino)methyl-dimethylazaniumyl]acetate?
2-[(diaminomethylideneamino)methyl-dimethylazaniumyl]acetate has a molecular weight of 174.20 g/mol, XLogP of -2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(diaminomethylideneamino)methyl-dimethylazaniumyl]acetate is sourced from PubChem (CID 172817724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).