[3-[bis(2-hydroxypropyl)amino]-1-phosphonopropyl]phosphonic acid

C9H23NO8P2 — CID 21430077

IUPAC[3-[bis(2-hydroxypropyl)amino]-1-phosphonopropyl]phosphonic acid
SMILESCC(O)CN(CCC(P(=O)(O)O)P(=O)(O)O)CC(C)O
InChIInChI=1S/C9H23NO8P2/c1-7(11)5-10(6-8(2)12)4-3-9(19(13,14)15)20(16,17)18/h7-9,11-12H,3-6H2,1-2H3,(H2,13,14,15)(H2,16,17,18)
InChIKeyVKBRAJQLZCIELO-UHFFFAOYSA-N
MW335.23 g/mol
LogP-0.88
Rot. Bonds9

About [3-[bis(2-hydroxypropyl)amino]-1-phosphonopropyl]phosphonic acid

[3-[bis(2-hydroxypropyl)amino]-1-phosphonopropyl]phosphonic acid (PubChem CID 21430077) has the molecular formula C9H23NO8P2 and a molecular weight of 335.23 g/mol. Its IUPAC name is [3-[bis(2-hydroxypropyl)amino]-1-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Name[3-[bis(2-hydroxypropyl)amino]-1-phosphonopropyl]phosphonic acid
PubChem CID21430077
Molecular FormulaC9H23NO8P2
Molecular Weight335.23 g/mol
Exact Mass335.09
IUPAC Name[3-[bis(2-hydroxypropyl)amino]-1-phosphonopropyl]phosphonic acid
SMILESCC(O)CN(CCC(P(=O)(O)O)P(=O)(O)O)CC(C)O
InChIInChI=1S/C9H23NO8P2/c1-7(11)5-10(6-8(2)12)4-3-9(19(13,14)15)20(16,17)18/h7-9,11-12H,3-6H2,1-2H3,(H2,13,14,15)(H2,16,17,18)
InChIKeyVKBRAJQLZCIELO-UHFFFAOYSA-N
XLogP-0.88
TPSA158.76 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.23
LogP ≤ 5-0.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[2-hydroxyethyl-[(2R)-2-hydroxypropyl]amino]propan-2-ol
CID 6950665
copper;1-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]propan-2-ol;nitrate
CID 5351947
1-[3-[bis(2-methylpropyl)amino]propyl-(2-hydroxypropyl)amino]propan-2-ol
CID 19889997
1-[2-(dipropylamino)ethyl-(2-hydroxypropyl)amino]propan-2-ol
CID 19890051
1-[3-(dimethylamino)propyl-[(2R)-2-hydroxypropyl]amino]propan-2-ol
CID 87581413
copper;1-[bis[2-[bis(2-hydroxypropyl)amino]ethyl]amino]propan-2-ol;sulfate
CID 54611426
(2R)-1-[dimethoxyphosphorylmethyl-[(2R)-2-hydroxypropyl]amino]propan-2-ol
CID 93482131
1-[bis(2-methoxyethyl)amino]propan-2-ol
CID 59693413
1-[2-methylpropyl(propyl)amino]propan-2-ol
CID 145414853
3-[2-hydroxypropyl(3-hydroxypropyl)amino]-2-methylpropanoic acid
CID 82330163
3-[2-hydroxypropyl(2-methylpropyl)amino]propanoic acid
CID 82328936
1,12,12-triphosphonododecylphosphonic acid
CID 175021519

Frequently Asked Questions

What is the IUPAC name of [3-[bis(2-hydroxypropyl)amino]-1-phosphonopropyl]phosphonic acid?
The IUPAC name of [3-[bis(2-hydroxypropyl)amino]-1-phosphonopropyl]phosphonic acid (CID 21430077) is [3-[bis(2-hydroxypropyl)amino]-1-phosphonopropyl]phosphonic acid.
What is the SMILES notation for [3-[bis(2-hydroxypropyl)amino]-1-phosphonopropyl]phosphonic acid?
The canonical SMILES for [3-[bis(2-hydroxypropyl)amino]-1-phosphonopropyl]phosphonic acid is CC(O)CN(CCC(P(=O)(O)O)P(=O)(O)O)CC(C)O.
What is the InChIKey of [3-[bis(2-hydroxypropyl)amino]-1-phosphonopropyl]phosphonic acid?
The InChIKey is VKBRAJQLZCIELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H23NO8P2/c1-7(11)5-10(6-8(2)12)4-3-9(19(13,14)15)20(16,17)18/h7-9,11-12H,3-6H2,1-2H3,(H2,13,14,15)(H2,16,17,18).
What are the key properties of [3-[bis(2-hydroxypropyl)amino]-1-phosphonopropyl]phosphonic acid?
[3-[bis(2-hydroxypropyl)amino]-1-phosphonopropyl]phosphonic acid has a molecular weight of 335.23 g/mol, XLogP of -0.88, 9 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[bis(2-hydroxypropyl)amino]-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 21430077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).