diphosphonomethyl(2-methylbutyl)azanium

C6H18NO6P2+ — CID 5276523

IUPACdiphosphonomethyl(2-methylbutyl)azanium
SMILESCCC(C)C[NH2+]C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H17NO6P2/c1-3-5(2)4-7-6(14(8,9)10)15(11,12)13/h5-7H,3-4H2,1-2H3,(H2,8,9,10)(H2,11,12,13)/p+1
InChIKeyODVPKSLIYNODOK-UHFFFAOYSA-O
MW262.16 g/mol
LogP-0.77
Rot. Bonds6

About diphosphonomethyl(2-methylbutyl)azanium

diphosphonomethyl(2-methylbutyl)azanium (PubChem CID 5276523) has the molecular formula C6H18NO6P2+ and a molecular weight of 262.16 g/mol. Its IUPAC name is diphosphonomethyl(2-methylbutyl)azanium.

Molecular Properties

Compound Namediphosphonomethyl(2-methylbutyl)azanium
PubChem CID5276523
Molecular FormulaC6H18NO6P2+
Molecular Weight262.16 g/mol
Exact Mass262.06
IUPAC Namediphosphonomethyl(2-methylbutyl)azanium
SMILESCCC(C)C[NH2+]C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H17NO6P2/c1-3-5(2)4-7-6(14(8,9)10)15(11,12)13/h5-7H,3-4H2,1-2H3,(H2,8,9,10)(H2,11,12,13)/p+1
InChIKeyODVPKSLIYNODOK-UHFFFAOYSA-O
XLogP-0.77
TPSA131.67 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.16
LogP ≤ 5-0.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

butyl(diphosphonomethyl)azanium
CID 5276552
bis(2-methylbutyl)phosphinic acid;propane
CID 160577161
1-hydroxypropylphosphonic acid
CID 12625401
ethyl(trimethyl)phosphanium;methylphosphonic acid;hydroiodide
CID 175282651
fluoro(2-methylbutoxy)phosphinic acid
CID 175014700
butan-2-yl(propyl)phosphinic acid
CID 87395468
butan-2-ylphosphonic acid;phosphonoformic acid
CID 159567547
carbonic acid;3-methylpentane
CID 173481374
[(1S)-1-aminopropyl]phosphonic acid
CID 6994862
2-chloroethyl(2-methylbutyl)azanium chloride
CID 18316300
ethylphosphonic acid;phosphoric acid
CID 87124135
ethylphosphonic acid;zirconium
CID 161117919

Frequently Asked Questions

What is the IUPAC name of diphosphonomethyl(2-methylbutyl)azanium?
The IUPAC name of diphosphonomethyl(2-methylbutyl)azanium (CID 5276523) is diphosphonomethyl(2-methylbutyl)azanium.
What is the SMILES notation for diphosphonomethyl(2-methylbutyl)azanium?
The canonical SMILES for diphosphonomethyl(2-methylbutyl)azanium is CCC(C)C[NH2+]C(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of diphosphonomethyl(2-methylbutyl)azanium?
The InChIKey is ODVPKSLIYNODOK-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H17NO6P2/c1-3-5(2)4-7-6(14(8,9)10)15(11,12)13/h5-7H,3-4H2,1-2H3,(H2,8,9,10)(H2,11,12,13)/p+1.
What are the key properties of diphosphonomethyl(2-methylbutyl)azanium?
diphosphonomethyl(2-methylbutyl)azanium has a molecular weight of 262.16 g/mol, XLogP of -0.77, 6 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for diphosphonomethyl(2-methylbutyl)azanium is sourced from PubChem (CID 5276523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).