[6-[bis(phosphonomethyl)amino]hexyl-[[hydroxy(methyl)phosphoryl]methyl]amino]methylphosphonic acid

C11H30N2O11P4 — CID 59414854

IUPAC[6-[bis(phosphonomethyl)amino]hexyl-[[hydroxy(methyl)phosphoryl]methyl]amino]methylphosphonic acid
SMILESCP(=O)(O)CN(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C11H30N2O11P4/c1-25(14,15)8-12(9-26(16,17)18)6-4-2-3-5-7-13(10-27(19,20)21)11-28(22,23)24/h2-11H2,1H3,(H,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)
InChIKeyGRWVZBAJQRCUFU-UHFFFAOYSA-N
MW490.26 g/mol
LogP0.41
Rot. Bonds15

About [6-[bis(phosphonomethyl)amino]hexyl-[[hydroxy(methyl)phosphoryl]methyl]amino]methylphosphonic acid

[6-[bis(phosphonomethyl)amino]hexyl-[[hydroxy(methyl)phosphoryl]methyl]amino]methylphosphonic acid (PubChem CID 59414854) has the molecular formula C11H30N2O11P4 and a molecular weight of 490.26 g/mol. Its IUPAC name is [6-[bis(phosphonomethyl)amino]hexyl-[[hydroxy(methyl)phosphoryl]methyl]amino]methylphosphonic acid.

Molecular Properties

Compound Name[6-[bis(phosphonomethyl)amino]hexyl-[[hydroxy(methyl)phosphoryl]methyl]amino]methylphosphonic acid
PubChem CID59414854
Molecular FormulaC11H30N2O11P4
Molecular Weight490.26 g/mol
Exact Mass490.08
IUPAC Name[6-[bis(phosphonomethyl)amino]hexyl-[[hydroxy(methyl)phosphoryl]methyl]amino]methylphosphonic acid
SMILESCP(=O)(O)CN(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C11H30N2O11P4/c1-25(14,15)8-12(9-26(16,17)18)6-4-2-3-5-7-13(10-27(19,20)21)11-28(22,23)24/h2-11H2,1H3,(H,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)
InChIKeyGRWVZBAJQRCUFU-UHFFFAOYSA-N
XLogP0.41
TPSA216.37 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.26
LogP ≤ 50.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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
azane;[hexyl(phosphonomethyl)amino]methylphosphonic acid
CID 170846982
[4-(dimethylamino)butyl-(phosphonomethyl)amino]methylphosphonic acid
CID 20776526
[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
[2-[bis[2-[bis(phosphonomethyl)amino]ethyl]amino]ethyl-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
CID 131954736
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
potassium [bis[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
CID 119057732

Frequently Asked Questions

What is the IUPAC name of [6-[bis(phosphonomethyl)amino]hexyl-[[hydroxy(methyl)phosphoryl]methyl]amino]methylphosphonic acid?
The IUPAC name of [6-[bis(phosphonomethyl)amino]hexyl-[[hydroxy(methyl)phosphoryl]methyl]amino]methylphosphonic acid (CID 59414854) is [6-[bis(phosphonomethyl)amino]hexyl-[[hydroxy(methyl)phosphoryl]methyl]amino]methylphosphonic acid.
What is the SMILES notation for [6-[bis(phosphonomethyl)amino]hexyl-[[hydroxy(methyl)phosphoryl]methyl]amino]methylphosphonic acid?
The canonical SMILES for [6-[bis(phosphonomethyl)amino]hexyl-[[hydroxy(methyl)phosphoryl]methyl]amino]methylphosphonic acid is CP(=O)(O)CN(CCCCCCN(CP(=O)(O)O)CP(=O)(O)O)CP(=O)(O)O.
What is the InChIKey of [6-[bis(phosphonomethyl)amino]hexyl-[[hydroxy(methyl)phosphoryl]methyl]amino]methylphosphonic acid?
The InChIKey is GRWVZBAJQRCUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H30N2O11P4/c1-25(14,15)8-12(9-26(16,17)18)6-4-2-3-5-7-13(10-27(19,20)21)11-28(22,23)24/h2-11H2,1H3,(H,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24).
What are the key properties of [6-[bis(phosphonomethyl)amino]hexyl-[[hydroxy(methyl)phosphoryl]methyl]amino]methylphosphonic acid?
[6-[bis(phosphonomethyl)amino]hexyl-[[hydroxy(methyl)phosphoryl]methyl]amino]methylphosphonic acid has a molecular weight of 490.26 g/mol, XLogP of 0.41, 15 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[bis(phosphonomethyl)amino]hexyl-[[hydroxy(methyl)phosphoryl]methyl]amino]methylphosphonic acid is sourced from PubChem (CID 59414854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).