calcium;2-(diaminomethylideneamino)acetic acid;hydride

C3H9CaN3O2 — CID 173030266

IUPACcalcium;2-(diaminomethylideneamino)acetic acid;hydride
SMILESNC(N)=NCC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C3H7N3O2.Ca.2H/c4-3(5)6-1-2(7)8;;;/h1H2,(H,7,8)(H4,4,5,6);;;/q;+2;2*-1
InChIKeyCENCHUDEDRMJJU-UHFFFAOYSA-N
MW159.20 g/mol
LogP-1.81
Rot. Bonds2

About calcium;2-(diaminomethylideneamino)acetic acid;hydride

calcium;2-(diaminomethylideneamino)acetic acid;hydride (PubChem CID 173030266) has the molecular formula C3H9CaN3O2 and a molecular weight of 159.20 g/mol. Its IUPAC name is calcium;2-(diaminomethylideneamino)acetic acid;hydride.

Molecular Properties

Compound Namecalcium;2-(diaminomethylideneamino)acetic acid;hydride
PubChem CID173030266
Molecular FormulaC3H9CaN3O2
Molecular Weight159.20 g/mol
Exact Mass159.03
IUPAC Namecalcium;2-(diaminomethylideneamino)acetic acid;hydride
SMILESNC(N)=NCC(=O)O.[Ca+2].[H-].[H-]
InChIInChI=1S/C3H7N3O2.Ca.2H/c4-3(5)6-1-2(7)8;;;/h1H2,(H,7,8)(H4,4,5,6);;;/q;+2;2*-1
InChIKeyCENCHUDEDRMJJU-UHFFFAOYSA-N
XLogP-1.81
TPSA101.70 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.20
LogP ≤ 5-1.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 calcium;2-(diaminomethylideneamino)acetic acid;hydride?
The IUPAC name of calcium;2-(diaminomethylideneamino)acetic acid;hydride (CID 173030266) is calcium;2-(diaminomethylideneamino)acetic acid;hydride.
What is the SMILES notation for calcium;2-(diaminomethylideneamino)acetic acid;hydride?
The canonical SMILES for calcium;2-(diaminomethylideneamino)acetic acid;hydride is NC(N)=NCC(=O)O.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;2-(diaminomethylideneamino)acetic acid;hydride?
The InChIKey is CENCHUDEDRMJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7N3O2.Ca.2H/c4-3(5)6-1-2(7)8;;;/h1H2,(H,7,8)(H4,4,5,6);;;/q;+2;2*-1.
What are the key properties of calcium;2-(diaminomethylideneamino)acetic acid;hydride?
calcium;2-(diaminomethylideneamino)acetic acid;hydride has a molecular weight of 159.20 g/mol, XLogP of -1.81, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;2-(diaminomethylideneamino)acetic acid;hydride is sourced from PubChem (CID 173030266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).