sodium 2-(diaminomethylideneamino)acetate

C3H6N3NaO2 — CID 25153931

IUPACsodium 2-(diaminomethylideneamino)acetate
SMILESNC(N)=NCC(=O)[O-].[Na+]
InChIInChI=1S/C3H7N3O2.Na/c4-3(5)6-1-2(7)8;/h1H2,(H,7,8)(H4,4,5,6);/q;+1/p-1
InChIKeyQPNOVJWFKOMKTC-UHFFFAOYSA-M
MW139.09 g/mol
LogP-5.99
Rot. Bonds2

About sodium 2-(diaminomethylideneamino)acetate

sodium 2-(diaminomethylideneamino)acetate (PubChem CID 25153931) has the molecular formula C3H6N3NaO2 and a molecular weight of 139.09 g/mol. Its IUPAC name is sodium 2-(diaminomethylideneamino)acetate.

Molecular Properties

Compound Namesodium 2-(diaminomethylideneamino)acetate
PubChem CID25153931
Molecular FormulaC3H6N3NaO2
Molecular Weight139.09 g/mol
Exact Mass139.04
IUPAC Namesodium 2-(diaminomethylideneamino)acetate
SMILESNC(N)=NCC(=O)[O-].[Na+]
InChIInChI=1S/C3H7N3O2.Na/c4-3(5)6-1-2(7)8;/h1H2,(H,7,8)(H4,4,5,6);/q;+1/p-1
InChIKeyQPNOVJWFKOMKTC-UHFFFAOYSA-M
XLogP-5.99
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.09
LogP ≤ 5-5.99
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'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(diaminomethylideneamino)acetate?
The IUPAC name of sodium 2-(diaminomethylideneamino)acetate (CID 25153931) is sodium 2-(diaminomethylideneamino)acetate.
What is the SMILES notation for sodium 2-(diaminomethylideneamino)acetate?
The canonical SMILES for sodium 2-(diaminomethylideneamino)acetate is NC(N)=NCC(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(diaminomethylideneamino)acetate?
The InChIKey is QPNOVJWFKOMKTC-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H7N3O2.Na/c4-3(5)6-1-2(7)8;/h1H2,(H,7,8)(H4,4,5,6);/q;+1/p-1.
What are the key properties of sodium 2-(diaminomethylideneamino)acetate?
sodium 2-(diaminomethylideneamino)acetate has a molecular weight of 139.09 g/mol, XLogP of -5.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(diaminomethylideneamino)acetate is sourced from PubChem (CID 25153931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).