azane;[phosphonomethyl(propyl)amino]methylphosphonic acid

C5H27N5O6P2 — CID 138397255

IUPACazane;[phosphonomethyl(propyl)amino]methylphosphonic acid
SMILESCCCN(CP(=O)(O)O)CP(=O)(O)O.N.N.N.N
InChIInChI=1S/C5H15NO6P2.4H3N/c1-2-3-6(4-13(7,8)9)5-14(10,11)12;;;;/h2-5H2,1H3,(H2,7,8,9)(H2,10,11,12);4*1H3
InChIKeyAPOYRUSWICBRMY-UHFFFAOYSA-N
MW315.25 g/mol
LogP0.62
Rot. Bonds6

About azane;[phosphonomethyl(propyl)amino]methylphosphonic acid

azane;[phosphonomethyl(propyl)amino]methylphosphonic acid (PubChem CID 138397255) has the molecular formula C5H27N5O6P2 and a molecular weight of 315.25 g/mol. Its IUPAC name is azane;[phosphonomethyl(propyl)amino]methylphosphonic acid.

Molecular Properties

Compound Nameazane;[phosphonomethyl(propyl)amino]methylphosphonic acid
PubChem CID138397255
Molecular FormulaC5H27N5O6P2
Molecular Weight315.25 g/mol
Exact Mass315.14
IUPAC Nameazane;[phosphonomethyl(propyl)amino]methylphosphonic acid
SMILESCCCN(CP(=O)(O)O)CP(=O)(O)O.N.N.N.N
InChIInChI=1S/C5H15NO6P2.4H3N/c1-2-3-6(4-13(7,8)9)5-14(10,11)12;;;;/h2-5H2,1H3,(H2,7,8,9)(H2,10,11,12);4*1H3
InChIKeyAPOYRUSWICBRMY-UHFFFAOYSA-N
XLogP0.62
TPSA258.30 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.25
LogP ≤ 50.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

azane;[hexyl(phosphonomethyl)amino]methylphosphonic acid
CID 170846982
[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid;gadolinium-153
CID 11758054
[2-[bis(phosphonomethyl)amino]ethyl-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
CID 10351468
[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]methylphosphonic acid;iron(2+)
CID 85470345
azane;[6-[bis(phosphonomethyl)amino]hexyl-(phosphonomethyl)amino]methylphosphonic acid
CID 170845455
potassium [2-[bis(phosphonomethyl)amino]ethyl-[2-[2-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
CID 119057739
[2-[bis[2-[bis(phosphonomethyl)amino]ethyl]amino]ethyl-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
CID 131954736
potassium [bis[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
CID 119057732
CID 131887973
CID 131887973
[12-[bis(phosphonomethyl)amino]dodecyl-(phosphonomethyl)amino]methylphosphonic acid
CID 50906180
CID 170846760
CID 170846760
[4-(dimethylamino)butyl-(phosphonomethyl)amino]methylphosphonic acid
CID 20776526

Frequently Asked Questions

What is the IUPAC name of azane;[phosphonomethyl(propyl)amino]methylphosphonic acid?
The IUPAC name of azane;[phosphonomethyl(propyl)amino]methylphosphonic acid (CID 138397255) is azane;[phosphonomethyl(propyl)amino]methylphosphonic acid.
What is the SMILES notation for azane;[phosphonomethyl(propyl)amino]methylphosphonic acid?
The canonical SMILES for azane;[phosphonomethyl(propyl)amino]methylphosphonic acid is CCCN(CP(=O)(O)O)CP(=O)(O)O.N.N.N.N.
What is the InChIKey of azane;[phosphonomethyl(propyl)amino]methylphosphonic acid?
The InChIKey is APOYRUSWICBRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H15NO6P2.4H3N/c1-2-3-6(4-13(7,8)9)5-14(10,11)12;;;;/h2-5H2,1H3,(H2,7,8,9)(H2,10,11,12);4*1H3.
What are the key properties of azane;[phosphonomethyl(propyl)amino]methylphosphonic acid?
azane;[phosphonomethyl(propyl)amino]methylphosphonic acid has a molecular weight of 315.25 g/mol, XLogP of 0.62, 6 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azane;[phosphonomethyl(propyl)amino]methylphosphonic acid is sourced from PubChem (CID 138397255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).