calcium;sodium;N'-(2-aminoethyl)ethane-1,2-diamine;phosphate

C4H13CaN3NaO4P — CID 174896105

IUPACcalcium;sodium;N'-(2-aminoethyl)ethane-1,2-diamine;phosphate
SMILESNCCNCCN.O=P([O-])([O-])[O-].[Ca+2].[Na+]
InChIInChI=1S/C4H13N3.Ca.Na.H3O4P/c5-1-3-7-4-2-6;;;1-5(2,3)4/h7H,1-6H2;;;(H3,1,2,3,4)/q;+2;+1;/p-3
InChIKeyUVOWBAJYTPGUBY-UHFFFAOYSA-K
MW261.21 g/mol
LogP-7.71
Rot. Bonds4

About calcium;sodium;N'-(2-aminoethyl)ethane-1,2-diamine;phosphate

calcium;sodium;N'-(2-aminoethyl)ethane-1,2-diamine;phosphate (PubChem CID 174896105) has the molecular formula C4H13CaN3NaO4P and a molecular weight of 261.21 g/mol. Its IUPAC name is calcium;sodium;N'-(2-aminoethyl)ethane-1,2-diamine;phosphate.

Molecular Properties

Compound Namecalcium;sodium;N'-(2-aminoethyl)ethane-1,2-diamine;phosphate
PubChem CID174896105
Molecular FormulaC4H13CaN3NaO4P
Molecular Weight261.21 g/mol
Exact Mass261.02
IUPAC Namecalcium;sodium;N'-(2-aminoethyl)ethane-1,2-diamine;phosphate
SMILESNCCNCCN.O=P([O-])([O-])[O-].[Ca+2].[Na+]
InChIInChI=1S/C4H13N3.Ca.Na.H3O4P/c5-1-3-7-4-2-6;;;1-5(2,3)4/h7H,1-6H2;;;(H3,1,2,3,4)/q;+2;+1;/p-3
InChIKeyUVOWBAJYTPGUBY-UHFFFAOYSA-K
XLogP-7.71
TPSA150.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.21
LogP ≤ 5-7.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

pentadecasodium;N'-(2-aminoethyl)ethane-1,2-diamine;pentaphosphate
CID 175158292
decasodium;N'-(6-aminohexyl)hexane-1,6-diamine;pentakis(methyl-dioxido-oxo-λ5-phosphane)
CID 91884765
dodecasodium;N'-(2-aminoethyl)ethane-1,2-diamine;tetraborate
CID 159570968
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 5565
N'-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]ethane-1,2-diamine;N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;N'-(2-aminoethyl)ethane-1,2-diamine
CID 159410169
pentacalcium;bis(N'-(2-aminoethyl)ethane-1,2-diamine);decaacetate
CID 173203921
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;methylphosphonic acid
CID 162177359
2-(2-aminoethylamino)ethanol;phosphoric acid
CID 88523857
N'-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]ethane-1,2-diamine;pentahydrochloride
CID 10150970
sodium [2-(2-aminoethylamino)ethylamino]oxy-propylphosphinate
CID 175606320
(2-aminoethylamino) phosphate;manganese(2+)
CID 175393374
sodium 2-(2-aminoethylamino)ethanesulfonate
CID 23686675

Frequently Asked Questions

What is the IUPAC name of calcium;sodium;N'-(2-aminoethyl)ethane-1,2-diamine;phosphate?
The IUPAC name of calcium;sodium;N'-(2-aminoethyl)ethane-1,2-diamine;phosphate (CID 174896105) is calcium;sodium;N'-(2-aminoethyl)ethane-1,2-diamine;phosphate.
What is the SMILES notation for calcium;sodium;N'-(2-aminoethyl)ethane-1,2-diamine;phosphate?
The canonical SMILES for calcium;sodium;N'-(2-aminoethyl)ethane-1,2-diamine;phosphate is NCCNCCN.O=P([O-])([O-])[O-].[Ca+2].[Na+].
What is the InChIKey of calcium;sodium;N'-(2-aminoethyl)ethane-1,2-diamine;phosphate?
The InChIKey is UVOWBAJYTPGUBY-UHFFFAOYSA-K. The full InChI is InChI=1S/C4H13N3.Ca.Na.H3O4P/c5-1-3-7-4-2-6;;;1-5(2,3)4/h7H,1-6H2;;;(H3,1,2,3,4)/q;+2;+1;/p-3.
What are the key properties of calcium;sodium;N'-(2-aminoethyl)ethane-1,2-diamine;phosphate?
calcium;sodium;N'-(2-aminoethyl)ethane-1,2-diamine;phosphate has a molecular weight of 261.21 g/mol, XLogP of -7.71, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;sodium;N'-(2-aminoethyl)ethane-1,2-diamine;phosphate is sourced from PubChem (CID 174896105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).