[4-(dimethylamino)butyl-(phosphonomethyl)amino]methylphosphonic acid

C8H22N2O6P2 — CID 20776526

IUPAC[4-(dimethylamino)butyl-(phosphonomethyl)amino]methylphosphonic acid
SMILESCN(C)CCCCN(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C8H22N2O6P2/c1-9(2)5-3-4-6-10(7-17(11,12)13)8-18(14,15)16/h3-8H2,1-2H3,(H2,11,12,13)(H2,14,15,16)
InChIKeyVBUHPRKVQQIPSJ-UHFFFAOYSA-N
MW304.22 g/mol
LogP-0.10
Rot. Bonds9

About [4-(dimethylamino)butyl-(phosphonomethyl)amino]methylphosphonic acid

[4-(dimethylamino)butyl-(phosphonomethyl)amino]methylphosphonic acid (PubChem CID 20776526) has the molecular formula C8H22N2O6P2 and a molecular weight of 304.22 g/mol. Its IUPAC name is [4-(dimethylamino)butyl-(phosphonomethyl)amino]methylphosphonic acid.

Molecular Properties

Compound Name[4-(dimethylamino)butyl-(phosphonomethyl)amino]methylphosphonic acid
PubChem CID20776526
Molecular FormulaC8H22N2O6P2
Molecular Weight304.22 g/mol
Exact Mass304.10
IUPAC Name[4-(dimethylamino)butyl-(phosphonomethyl)amino]methylphosphonic acid
SMILESCN(C)CCCCN(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C8H22N2O6P2/c1-9(2)5-3-4-6-10(7-17(11,12)13)8-18(14,15)16/h3-8H2,1-2H3,(H2,11,12,13)(H2,14,15,16)
InChIKeyVBUHPRKVQQIPSJ-UHFFFAOYSA-N
XLogP-0.10
TPSA121.54 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

[12-[bis(phosphonomethyl)amino]dodecyl-(phosphonomethyl)amino]methylphosphonic acid
CID 50906180
azane;[6-[bis(phosphonomethyl)amino]hexyl-(phosphonomethyl)amino]methylphosphonic acid
CID 170845455
CID 170846760
CID 170846760
[6-[bis(phosphonomethyl)amino]hexyl-[[hydroxy(methyl)phosphoryl]methyl]amino]methylphosphonic acid
CID 59414854
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
[3-[bis(2-hydroxyethyl)amino]propyl-(phosphonomethyl)amino]methylphosphonic acid
CID 87658738
[3-(dimethylamino)propyl-(phosphonooxymethyl)amino]methyl dihydrogen phosphate
CID 20776520
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

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)butyl-(phosphonomethyl)amino]methylphosphonic acid?
The IUPAC name of [4-(dimethylamino)butyl-(phosphonomethyl)amino]methylphosphonic acid (CID 20776526) is [4-(dimethylamino)butyl-(phosphonomethyl)amino]methylphosphonic acid.
What is the SMILES notation for [4-(dimethylamino)butyl-(phosphonomethyl)amino]methylphosphonic acid?
The canonical SMILES for [4-(dimethylamino)butyl-(phosphonomethyl)amino]methylphosphonic acid is CN(C)CCCCN(CP(=O)(O)O)CP(=O)(O)O.
What is the InChIKey of [4-(dimethylamino)butyl-(phosphonomethyl)amino]methylphosphonic acid?
The InChIKey is VBUHPRKVQQIPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H22N2O6P2/c1-9(2)5-3-4-6-10(7-17(11,12)13)8-18(14,15)16/h3-8H2,1-2H3,(H2,11,12,13)(H2,14,15,16).
What are the key properties of [4-(dimethylamino)butyl-(phosphonomethyl)amino]methylphosphonic acid?
[4-(dimethylamino)butyl-(phosphonomethyl)amino]methylphosphonic acid has a molecular weight of 304.22 g/mol, XLogP of -0.10, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)butyl-(phosphonomethyl)amino]methylphosphonic acid is sourced from PubChem (CID 20776526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).