2-(dimethylazaniumyl)ethyl-dimethylazanium;[hydroxy(oxido)phosphoryl] hydrogen phosphate;dihydrate

C6H24N2O9P2 — CID 139055132

IUPAC2-(dimethylazaniumyl)ethyl-dimethylazanium;[hydroxy(oxido)phosphoryl] hydrogen phosphate;dihydrate
SMILESC[NH+](C)CC[NH+](C)C.O.O.O=P([O-])(O)OP(=O)([O-])O
InChIInChI=1S/C6H16N2.H4O7P2.2H2O/c1-7(2)5-6-8(3)4;1-8(2,3)7-9(4,5)6;;/h5-6H2,1-4H3;(H2,1,2,3)(H2,4,5,6);2*1H2
InChIKeyGVUHNUCIFUQOCK-UHFFFAOYSA-N
MW330.21 g/mol
LogP-6.45
Rot. Bonds5

About 2-(dimethylazaniumyl)ethyl-dimethylazanium;[hydroxy(oxido)phosphoryl] hydrogen phosphate;dihydrate

2-(dimethylazaniumyl)ethyl-dimethylazanium;[hydroxy(oxido)phosphoryl] hydrogen phosphate;dihydrate (PubChem CID 139055132) has the molecular formula C6H24N2O9P2 and a molecular weight of 330.21 g/mol. Its IUPAC name is 2-(dimethylazaniumyl)ethyl-dimethylazanium;[hydroxy(oxido)phosphoryl] hydrogen phosphate;dihydrate.

Molecular Properties

Compound Name2-(dimethylazaniumyl)ethyl-dimethylazanium;[hydroxy(oxido)phosphoryl] hydrogen phosphate;dihydrate
PubChem CID139055132
Molecular FormulaC6H24N2O9P2
Molecular Weight330.21 g/mol
Exact Mass330.10
IUPAC Name2-(dimethylazaniumyl)ethyl-dimethylazanium;[hydroxy(oxido)phosphoryl] hydrogen phosphate;dihydrate
SMILESC[NH+](C)CC[NH+](C)C.O.O.O=P([O-])(O)OP(=O)([O-])O
InChIInChI=1S/C6H16N2.H4O7P2.2H2O/c1-7(2)5-6-8(3)4;1-8(2,3)7-9(4,5)6;;/h5-6H2,1-4H3;(H2,1,2,3)(H2,4,5,6);2*1H2
InChIKeyGVUHNUCIFUQOCK-UHFFFAOYSA-N
XLogP-6.45
TPSA201.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.21
LogP ≤ 5-6.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylazaniumyl)ethyl-dimethylazanium;[hydroxy(oxido)phosphoryl] hydrogen phosphate;dihydrate?
The IUPAC name of 2-(dimethylazaniumyl)ethyl-dimethylazanium;[hydroxy(oxido)phosphoryl] hydrogen phosphate;dihydrate (CID 139055132) is 2-(dimethylazaniumyl)ethyl-dimethylazanium;[hydroxy(oxido)phosphoryl] hydrogen phosphate;dihydrate.
What is the SMILES notation for 2-(dimethylazaniumyl)ethyl-dimethylazanium;[hydroxy(oxido)phosphoryl] hydrogen phosphate;dihydrate?
The canonical SMILES for 2-(dimethylazaniumyl)ethyl-dimethylazanium;[hydroxy(oxido)phosphoryl] hydrogen phosphate;dihydrate is C[NH+](C)CC[NH+](C)C.O.O.O=P([O-])(O)OP(=O)([O-])O.
What is the InChIKey of 2-(dimethylazaniumyl)ethyl-dimethylazanium;[hydroxy(oxido)phosphoryl] hydrogen phosphate;dihydrate?
The InChIKey is GVUHNUCIFUQOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2.H4O7P2.2H2O/c1-7(2)5-6-8(3)4;1-8(2,3)7-9(4,5)6;;/h5-6H2,1-4H3;(H2,1,2,3)(H2,4,5,6);2*1H2.
What are the key properties of 2-(dimethylazaniumyl)ethyl-dimethylazanium;[hydroxy(oxido)phosphoryl] hydrogen phosphate;dihydrate?
2-(dimethylazaniumyl)ethyl-dimethylazanium;[hydroxy(oxido)phosphoryl] hydrogen phosphate;dihydrate has a molecular weight of 330.21 g/mol, XLogP of -6.45, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylazaniumyl)ethyl-dimethylazanium;[hydroxy(oxido)phosphoryl] hydrogen phosphate;dihydrate is sourced from PubChem (CID 139055132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).