hexasodium;N'-[2-[bis(phosphonatomethyl)amino]ethyl]-N'-(phosphonatomethyl)ethane-1,2-diamine

C7H16N3Na6O9P3 — CID 6455903

IUPAChexasodium;N'-[2-[bis(phosphonatomethyl)amino]ethyl]-N'-(phosphonatomethyl)ethane-1,2-diamine
SMILESNCCN(CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C7H22N3O9P3.6Na/c8-1-2-9(5-20(11,12)13)3-4-10(6-21(14,15)16)7-22(17,18)19;;;;;;/h1-8H2,(H2,11,12,13)(H2,14,15,16)(H2,17,18,19);;;;;;/q;6*+1/p-6
InChIKeyXYSFRIIIGOVHSH-UHFFFAOYSA-H
MW517.08 g/mol
LogP-23.81
Rot. Bonds11

About hexasodium;N'-[2-[bis(phosphonatomethyl)amino]ethyl]-N'-(phosphonatomethyl)ethane-1,2-diamine

hexasodium;N'-[2-[bis(phosphonatomethyl)amino]ethyl]-N'-(phosphonatomethyl)ethane-1,2-diamine (PubChem CID 6455903) has the molecular formula C7H16N3Na6O9P3 and a molecular weight of 517.08 g/mol. Its IUPAC name is hexasodium;N'-[2-[bis(phosphonatomethyl)amino]ethyl]-N'-(phosphonatomethyl)ethane-1,2-diamine.

Molecular Properties

Compound Namehexasodium;N'-[2-[bis(phosphonatomethyl)amino]ethyl]-N'-(phosphonatomethyl)ethane-1,2-diamine
PubChem CID6455903
Molecular FormulaC7H16N3Na6O9P3
Molecular Weight517.08 g/mol
Exact Mass516.95
IUPAC Namehexasodium;N'-[2-[bis(phosphonatomethyl)amino]ethyl]-N'-(phosphonatomethyl)ethane-1,2-diamine
SMILESNCCN(CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C7H22N3O9P3.6Na/c8-1-2-9(5-20(11,12)13)3-4-10(6-21(14,15)16)7-22(17,18)19;;;;;;/h1-8H2,(H2,11,12,13)(H2,14,15,16)(H2,17,18,19);;;;;;/q;6*+1/p-6
InChIKeyXYSFRIIIGOVHSH-UHFFFAOYSA-H
XLogP-23.81
TPSA222.07 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.08
LogP ≤ 5-23.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hexasodium;N'-[2-[bis(phosphonatomethyl)amino]ethyl]-N'-(phosphonatomethyl)ethane-1,2-diamine?
The IUPAC name of hexasodium;N'-[2-[bis(phosphonatomethyl)amino]ethyl]-N'-(phosphonatomethyl)ethane-1,2-diamine (CID 6455903) is hexasodium;N'-[2-[bis(phosphonatomethyl)amino]ethyl]-N'-(phosphonatomethyl)ethane-1,2-diamine.
What is the SMILES notation for hexasodium;N'-[2-[bis(phosphonatomethyl)amino]ethyl]-N'-(phosphonatomethyl)ethane-1,2-diamine?
The canonical SMILES for hexasodium;N'-[2-[bis(phosphonatomethyl)amino]ethyl]-N'-(phosphonatomethyl)ethane-1,2-diamine is NCCN(CCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-])CP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexasodium;N'-[2-[bis(phosphonatomethyl)amino]ethyl]-N'-(phosphonatomethyl)ethane-1,2-diamine?
The InChIKey is XYSFRIIIGOVHSH-UHFFFAOYSA-H. The full InChI is InChI=1S/C7H22N3O9P3.6Na/c8-1-2-9(5-20(11,12)13)3-4-10(6-21(14,15)16)7-22(17,18)19;;;;;;/h1-8H2,(H2,11,12,13)(H2,14,15,16)(H2,17,18,19);;;;;;/q;6*+1/p-6.
What are the key properties of hexasodium;N'-[2-[bis(phosphonatomethyl)amino]ethyl]-N'-(phosphonatomethyl)ethane-1,2-diamine?
hexasodium;N'-[2-[bis(phosphonatomethyl)amino]ethyl]-N'-(phosphonatomethyl)ethane-1,2-diamine has a molecular weight of 517.08 g/mol, XLogP of -23.81, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;N'-[2-[bis(phosphonatomethyl)amino]ethyl]-N'-(phosphonatomethyl)ethane-1,2-diamine is sourced from PubChem (CID 6455903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).