pentacalcium;bis(N'-(2-aminoethyl)ethane-1,2-diamine);decaacetate

C28H56Ca5N6O20 — CID 173203921

IUPACpentacalcium;bis(N'-(2-aminoethyl)ethane-1,2-diamine);decaacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].NCCNCCN.NCCNCCN.[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/2C4H13N3.10C2H4O2.5Ca/c2*5-1-3-7-4-2-6;10*1-2(3)4;;;;;/h2*7H,1-6H2;10*1H3,(H,3,4);;;;;/q;;;;;;;;;;;;5*+2/p-10
InChIKeyXVPQPPHNJZOHEW-UHFFFAOYSA-D
MW997.17 g/mol
LogP-17.36
Rot. Bonds8

About pentacalcium;bis(N'-(2-aminoethyl)ethane-1,2-diamine);decaacetate

pentacalcium;bis(N'-(2-aminoethyl)ethane-1,2-diamine);decaacetate (PubChem CID 173203921) has the molecular formula C28H56Ca5N6O20 and a molecular weight of 997.17 g/mol. Its IUPAC name is pentacalcium;bis(N'-(2-aminoethyl)ethane-1,2-diamine);decaacetate.

Molecular Properties

Compound Namepentacalcium;bis(N'-(2-aminoethyl)ethane-1,2-diamine);decaacetate
PubChem CID173203921
Molecular FormulaC28H56Ca5N6O20
Molecular Weight997.17 g/mol
Exact Mass996.17
IUPAC Namepentacalcium;bis(N'-(2-aminoethyl)ethane-1,2-diamine);decaacetate
SMILESCC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].NCCNCCN.NCCNCCN.[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2]
InChIInChI=1S/2C4H13N3.10C2H4O2.5Ca/c2*5-1-3-7-4-2-6;10*1-2(3)4;;;;;/h2*7H,1-6H2;10*1H3,(H,3,4);;;;;/q;;;;;;;;;;;;5*+2/p-10
InChIKeyXVPQPPHNJZOHEW-UHFFFAOYSA-D
XLogP-17.36
TPSA529.44 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.17
LogP ≤ 5-17.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-aminoethyl)ethane-1,2-diamine;cobalt(2+);acetate
CID 23344028
azanium;N'-(2-aminoethyl)ethane-1,2-diamine;iron(4+);pentaacetate
CID 157360906
acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;gadolinium(3+);triacetate
CID 158309087
acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;iron(3+);triacetate
CID 172701648
trisodium;2-(2-aminoethylamino)ethanol;triacetate;hydrate
CID 172795947
acetic acid;N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine
CID 159794226
acetamide;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 140516466
acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 30081
acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;azane;dihydrate
CID 173303961
2-(2-aminoethylamino)ethanol;tris(triethylazanium);triacetate
CID 158624766
disodium;N'-pentylethane-1,2-diamine;propanoate
CID 174680589
disodium bis(2-(2-aminoethylamino)acetate)
CID 173036397

Frequently Asked Questions

What is the IUPAC name of pentacalcium;bis(N'-(2-aminoethyl)ethane-1,2-diamine);decaacetate?
The IUPAC name of pentacalcium;bis(N'-(2-aminoethyl)ethane-1,2-diamine);decaacetate (CID 173203921) is pentacalcium;bis(N'-(2-aminoethyl)ethane-1,2-diamine);decaacetate.
What is the SMILES notation for pentacalcium;bis(N'-(2-aminoethyl)ethane-1,2-diamine);decaacetate?
The canonical SMILES for pentacalcium;bis(N'-(2-aminoethyl)ethane-1,2-diamine);decaacetate is CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].NCCNCCN.NCCNCCN.[Ca+2].[Ca+2].[Ca+2].[Ca+2].[Ca+2].
What is the InChIKey of pentacalcium;bis(N'-(2-aminoethyl)ethane-1,2-diamine);decaacetate?
The InChIKey is XVPQPPHNJZOHEW-UHFFFAOYSA-D. The full InChI is InChI=1S/2C4H13N3.10C2H4O2.5Ca/c2*5-1-3-7-4-2-6;10*1-2(3)4;;;;;/h2*7H,1-6H2;10*1H3,(H,3,4);;;;;/q;;;;;;;;;;;;5*+2/p-10.
What are the key properties of pentacalcium;bis(N'-(2-aminoethyl)ethane-1,2-diamine);decaacetate?
pentacalcium;bis(N'-(2-aminoethyl)ethane-1,2-diamine);decaacetate has a molecular weight of 997.17 g/mol, XLogP of -17.36, 8 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for pentacalcium;bis(N'-(2-aminoethyl)ethane-1,2-diamine);decaacetate is sourced from PubChem (CID 173203921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).