[3-[bis(2-hydroxyethyl)amino]propyl-(phosphonomethyl)amino]methylphosphonic acid

C9H24N2O8P2 — CID 87658738

IUPAC[3-[bis(2-hydroxyethyl)amino]propyl-(phosphonomethyl)amino]methylphosphonic acid
SMILESO=P(O)(O)CN(CCCN(CCO)CCO)CP(=O)(O)O
InChIInChI=1S/C9H24N2O8P2/c12-6-4-10(5-7-13)2-1-3-11(8-20(14,15)16)9-21(17,18)19/h12-13H,1-9H2,(H2,14,15,16)(H2,17,18,19)
InChIKeySYHPZFPATKOFCA-UHFFFAOYSA-N
MW350.25 g/mol
LogP-1.76
Rot. Bonds12

About [3-[bis(2-hydroxyethyl)amino]propyl-(phosphonomethyl)amino]methylphosphonic acid

[3-[bis(2-hydroxyethyl)amino]propyl-(phosphonomethyl)amino]methylphosphonic acid (PubChem CID 87658738) has the molecular formula C9H24N2O8P2 and a molecular weight of 350.25 g/mol. Its IUPAC name is [3-[bis(2-hydroxyethyl)amino]propyl-(phosphonomethyl)amino]methylphosphonic acid.

Molecular Properties

Compound Name[3-[bis(2-hydroxyethyl)amino]propyl-(phosphonomethyl)amino]methylphosphonic acid
PubChem CID87658738
Molecular FormulaC9H24N2O8P2
Molecular Weight350.25 g/mol
Exact Mass350.10
IUPAC Name[3-[bis(2-hydroxyethyl)amino]propyl-(phosphonomethyl)amino]methylphosphonic acid
SMILESO=P(O)(O)CN(CCCN(CCO)CCO)CP(=O)(O)O
InChIInChI=1S/C9H24N2O8P2/c12-6-4-10(5-7-13)2-1-3-11(8-20(14,15)16)9-21(17,18)19/h12-13H,1-9H2,(H2,14,15,16)(H2,17,18,19)
InChIKeySYHPZFPATKOFCA-UHFFFAOYSA-N
XLogP-1.76
TPSA162.00 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.25
LogP ≤ 5-1.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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
[2-[bis[2-[bis(phosphonomethyl)amino]ethyl]amino]ethyl-[2-[2-[bis(phosphonomethyl)amino]ethyl-(phosphonomethyl)amino]ethyl]amino]methylphosphonic acid
CID 131954736
2-[bis[3-[bis(2-hydroxyethyl)amino]propyl]amino]ethanol
CID 167139785
[[3-[3-[bis(diphosphonomethyl)amino]propyl-(2-hydroxyethyl)amino]propyl-(diphosphonomethyl)amino]-phosphonomethyl]phosphonic acid
CID 88894656
[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
[4-(dimethylamino)butyl-(phosphonomethyl)amino]methylphosphonic acid
CID 20776526
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 [3-[bis(2-hydroxyethyl)amino]propyl-(phosphonomethyl)amino]methylphosphonic acid?
The IUPAC name of [3-[bis(2-hydroxyethyl)amino]propyl-(phosphonomethyl)amino]methylphosphonic acid (CID 87658738) is [3-[bis(2-hydroxyethyl)amino]propyl-(phosphonomethyl)amino]methylphosphonic acid.
What is the SMILES notation for [3-[bis(2-hydroxyethyl)amino]propyl-(phosphonomethyl)amino]methylphosphonic acid?
The canonical SMILES for [3-[bis(2-hydroxyethyl)amino]propyl-(phosphonomethyl)amino]methylphosphonic acid is O=P(O)(O)CN(CCCN(CCO)CCO)CP(=O)(O)O.
What is the InChIKey of [3-[bis(2-hydroxyethyl)amino]propyl-(phosphonomethyl)amino]methylphosphonic acid?
The InChIKey is SYHPZFPATKOFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H24N2O8P2/c12-6-4-10(5-7-13)2-1-3-11(8-20(14,15)16)9-21(17,18)19/h12-13H,1-9H2,(H2,14,15,16)(H2,17,18,19).
What are the key properties of [3-[bis(2-hydroxyethyl)amino]propyl-(phosphonomethyl)amino]methylphosphonic acid?
[3-[bis(2-hydroxyethyl)amino]propyl-(phosphonomethyl)amino]methylphosphonic acid has a molecular weight of 350.25 g/mol, XLogP of -1.76, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[bis(2-hydroxyethyl)amino]propyl-(phosphonomethyl)amino]methylphosphonic acid is sourced from PubChem (CID 87658738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).