butyl-(diphosphonomethyl)-ethylazanium

C7H20NO6P2+ — CID 5276561

IUPACbutyl-(diphosphonomethyl)-ethylazanium
SMILESCCCC[NH+](CC)C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C7H19NO6P2/c1-3-5-6-8(4-2)7(15(9,10)11)16(12,13)14/h7H,3-6H2,1-2H3,(H2,9,10,11)(H2,12,13,14)/p+1
InChIKeyOFGDSVGBNRBVJT-UHFFFAOYSA-O
MW276.19 g/mol
LogP-0.67
Rot. Bonds7

About butyl-(diphosphonomethyl)-ethylazanium

butyl-(diphosphonomethyl)-ethylazanium (PubChem CID 5276561) has the molecular formula C7H20NO6P2+ and a molecular weight of 276.19 g/mol. Its IUPAC name is butyl-(diphosphonomethyl)-ethylazanium.

Molecular Properties

Compound Namebutyl-(diphosphonomethyl)-ethylazanium
PubChem CID5276561
Molecular FormulaC7H20NO6P2+
Molecular Weight276.19 g/mol
Exact Mass276.08
IUPAC Namebutyl-(diphosphonomethyl)-ethylazanium
SMILESCCCC[NH+](CC)C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C7H19NO6P2/c1-3-5-6-8(4-2)7(15(9,10)11)16(12,13)14/h7H,3-6H2,1-2H3,(H2,9,10,11)(H2,12,13,14)/p+1
InChIKeyOFGDSVGBNRBVJT-UHFFFAOYSA-O
XLogP-0.67
TPSA119.50 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.19
LogP ≤ 5-0.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl-(diphosphonomethyl)-ethylazanium?
The IUPAC name of butyl-(diphosphonomethyl)-ethylazanium (CID 5276561) is butyl-(diphosphonomethyl)-ethylazanium.
What is the SMILES notation for butyl-(diphosphonomethyl)-ethylazanium?
The canonical SMILES for butyl-(diphosphonomethyl)-ethylazanium is CCCC[NH+](CC)C(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of butyl-(diphosphonomethyl)-ethylazanium?
The InChIKey is OFGDSVGBNRBVJT-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H19NO6P2/c1-3-5-6-8(4-2)7(15(9,10)11)16(12,13)14/h7H,3-6H2,1-2H3,(H2,9,10,11)(H2,12,13,14)/p+1.
What are the key properties of butyl-(diphosphonomethyl)-ethylazanium?
butyl-(diphosphonomethyl)-ethylazanium has a molecular weight of 276.19 g/mol, XLogP of -0.67, 7 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-(diphosphonomethyl)-ethylazanium is sourced from PubChem (CID 5276561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).