dodecasodium;N'-(2-aminoethyl)ethane-1,2-diamine;tetraborate

C4H13B4N3Na12O12 — CID 159570968

IUPACdodecasodium;N'-(2-aminoethyl)ethane-1,2-diamine;tetraborate
SMILESNCCNCCN.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]
InChIInChI=1S/C4H13N3.4BO3.12Na/c5-1-3-7-4-2-6;4*2-1(3)4;;;;;;;;;;;;/h7H,1-6H2;;;;;;;;;;;;;;;;/q;4*-3;12*+1
InChIKeyMHURCHUQVPVPAA-UHFFFAOYSA-N
MW614.29 g/mol
LogP-53.25
Rot. Bonds4

About dodecasodium;N'-(2-aminoethyl)ethane-1,2-diamine;tetraborate

dodecasodium;N'-(2-aminoethyl)ethane-1,2-diamine;tetraborate (PubChem CID 159570968) has the molecular formula C4H13B4N3Na12O12 and a molecular weight of 614.29 g/mol. Its IUPAC name is dodecasodium;N'-(2-aminoethyl)ethane-1,2-diamine;tetraborate.

Molecular Properties

Compound Namedodecasodium;N'-(2-aminoethyl)ethane-1,2-diamine;tetraborate
PubChem CID159570968
Molecular FormulaC4H13B4N3Na12O12
Molecular Weight614.29 g/mol
Exact Mass614.96
IUPAC Namedodecasodium;N'-(2-aminoethyl)ethane-1,2-diamine;tetraborate
SMILESNCCNCCN.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-]
InChIInChI=1S/C4H13N3.4BO3.12Na/c5-1-3-7-4-2-6;4*2-1(3)4;;;;;;;;;;;;/h7H,1-6H2;;;;;;;;;;;;;;;;/q;4*-3;12*+1
InChIKeyMHURCHUQVPVPAA-UHFFFAOYSA-N
XLogP-53.25
TPSA340.79 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.29
LogP ≤ 5-53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

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
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 5565
pentadecasodium;N'-(2-aminoethyl)ethane-1,2-diamine;pentaphosphate
CID 175158292
calcium;sodium;N'-(2-aminoethyl)ethane-1,2-diamine;phosphate
CID 174896105
N'-[2-[2-[2-(2-aminoethylamino)ethylamino]ethylamino]ethyl]ethane-1,2-diamine;pentahydrochloride
CID 10150970
bis(N'-(2-aminoethyl)ethane-1,2-diamine);antimony(5+);dysprosium(3+);tetrasulfide
CID 139196463
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;ethene
CID 159799374
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;N'-[2-(3-aminopropylamino)ethyl]propane-1,3-diamine
CID 23206687
N'-(2-aminoethyl)-N-(3-aminopropyl)butane-1,4-diamine
CID 118361903
N'-(2-fluoroethyl)ethane-1,2-diamine
CID 80696987
sodium 2-(2-aminoethylamino)ethanesulfonate
CID 23686675
2-(2-aminoethylamino)ethyl-trioxidophosphanium
CID 101174409

Frequently Asked Questions

What is the IUPAC name of dodecasodium;N'-(2-aminoethyl)ethane-1,2-diamine;tetraborate?
The IUPAC name of dodecasodium;N'-(2-aminoethyl)ethane-1,2-diamine;tetraborate (CID 159570968) is dodecasodium;N'-(2-aminoethyl)ethane-1,2-diamine;tetraborate.
What is the SMILES notation for dodecasodium;N'-(2-aminoethyl)ethane-1,2-diamine;tetraborate?
The canonical SMILES for dodecasodium;N'-(2-aminoethyl)ethane-1,2-diamine;tetraborate is NCCNCCN.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].[O-]B([O-])[O-].
What is the InChIKey of dodecasodium;N'-(2-aminoethyl)ethane-1,2-diamine;tetraborate?
The InChIKey is MHURCHUQVPVPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H13N3.4BO3.12Na/c5-1-3-7-4-2-6;4*2-1(3)4;;;;;;;;;;;;/h7H,1-6H2;;;;;;;;;;;;;;;;/q;4*-3;12*+1.
What are the key properties of dodecasodium;N'-(2-aminoethyl)ethane-1,2-diamine;tetraborate?
dodecasodium;N'-(2-aminoethyl)ethane-1,2-diamine;tetraborate has a molecular weight of 614.29 g/mol, XLogP of -53.25, 4 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dodecasodium;N'-(2-aminoethyl)ethane-1,2-diamine;tetraborate is sourced from PubChem (CID 159570968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).