butyl(diphosphonomethyl)azanium

C5H16NO6P2+ — CID 5276552

IUPACbutyl(diphosphonomethyl)azanium
SMILESCCCC[NH2+]C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C5H15NO6P2/c1-2-3-4-6-5(13(7,8)9)14(10,11)12/h5-6H,2-4H2,1H3,(H2,7,8,9)(H2,10,11,12)/p+1
InChIKeyAEDPOTDCAAOODK-UHFFFAOYSA-O
MW248.13 g/mol
LogP-1.01
Rot. Bonds6

About butyl(diphosphonomethyl)azanium

butyl(diphosphonomethyl)azanium (PubChem CID 5276552) has the molecular formula C5H16NO6P2+ and a molecular weight of 248.13 g/mol. Its IUPAC name is butyl(diphosphonomethyl)azanium.

Molecular Properties

Compound Namebutyl(diphosphonomethyl)azanium
PubChem CID5276552
Molecular FormulaC5H16NO6P2+
Molecular Weight248.13 g/mol
Exact Mass248.04
IUPAC Namebutyl(diphosphonomethyl)azanium
SMILESCCCC[NH2+]C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C5H15NO6P2/c1-2-3-4-6-5(13(7,8)9)14(10,11)12/h5-6H,2-4H2,1H3,(H2,7,8,9)(H2,10,11,12)/p+1
InChIKeyAEDPOTDCAAOODK-UHFFFAOYSA-O
XLogP-1.01
TPSA131.67 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.13
LogP ≤ 5-1.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

diphosphonomethyl(2-methylbutyl)azanium
CID 5276523
dodecane;phosphoric acid
CID 88801558
butylphosphonic acid;neodymium
CID 134499527
1-phosphonododecylphosphonic acid
CID 6454178
1-phosphonoicosylphosphonic acid
CID 139609780
hexylphosphonic acid;octylphosphonic acid
CID 155346901
azane;pentylphosphonic acid
CID 173073704
potassium;butylphosphonic acid;hydride
CID 174388690
octan-2-ylphosphonic acid
CID 18365588
decan-2-ylphosphonic acid
CID 22076607
heptadecan-2-ylphosphonic acid
CID 86620819
hexatriacontan-18-ylphosphonic acid;neodymium
CID 159988610

Frequently Asked Questions

What is the IUPAC name of butyl(diphosphonomethyl)azanium?
The IUPAC name of butyl(diphosphonomethyl)azanium (CID 5276552) is butyl(diphosphonomethyl)azanium.
What is the SMILES notation for butyl(diphosphonomethyl)azanium?
The canonical SMILES for butyl(diphosphonomethyl)azanium is CCCC[NH2+]C(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of butyl(diphosphonomethyl)azanium?
The InChIKey is AEDPOTDCAAOODK-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H15NO6P2/c1-2-3-4-6-5(13(7,8)9)14(10,11)12/h5-6H,2-4H2,1H3,(H2,7,8,9)(H2,10,11,12)/p+1.
What are the key properties of butyl(diphosphonomethyl)azanium?
butyl(diphosphonomethyl)azanium has a molecular weight of 248.13 g/mol, XLogP of -1.01, 6 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(diphosphonomethyl)azanium is sourced from PubChem (CID 5276552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).