2-[5-(2-phosphonopropan-2-ylamino)pentylamino]propan-2-ylphosphonic acid

C11H28N2O6P2 — CID 23422851

IUPAC2-[5-(2-phosphonopropan-2-ylamino)pentylamino]propan-2-ylphosphonic acid
SMILESCC(C)(NCCCCCNC(C)(C)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C11H28N2O6P2/c1-10(2,20(14,15)16)12-8-6-5-7-9-13-11(3,4)21(17,18)19/h12-13H,5-9H2,1-4H3,(H2,14,15,16)(H2,17,18,19)
InChIKeyKDYZXMANBHJCFL-UHFFFAOYSA-N
MW346.30 g/mol
LogP1.16
Rot. Bonds10

About 2-[5-(2-phosphonopropan-2-ylamino)pentylamino]propan-2-ylphosphonic acid

2-[5-(2-phosphonopropan-2-ylamino)pentylamino]propan-2-ylphosphonic acid (PubChem CID 23422851) has the molecular formula C11H28N2O6P2 and a molecular weight of 346.30 g/mol. Its IUPAC name is 2-[5-(2-phosphonopropan-2-ylamino)pentylamino]propan-2-ylphosphonic acid.

Molecular Properties

Compound Name2-[5-(2-phosphonopropan-2-ylamino)pentylamino]propan-2-ylphosphonic acid
PubChem CID23422851
Molecular FormulaC11H28N2O6P2
Molecular Weight346.30 g/mol
Exact Mass346.14
IUPAC Name2-[5-(2-phosphonopropan-2-ylamino)pentylamino]propan-2-ylphosphonic acid
SMILESCC(C)(NCCCCCNC(C)(C)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C11H28N2O6P2/c1-10(2,20(14,15)16)12-8-6-5-7-9-13-11(3,4)21(17,18)19/h12-13H,5-9H2,1-4H3,(H2,14,15,16)(H2,17,18,19)
InChIKeyKDYZXMANBHJCFL-UHFFFAOYSA-N
XLogP1.16
TPSA139.12 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.30
LogP ≤ 51.16
H-Bond Donors ≤ 56
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

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2-(2-phosphonopropan-2-ylcarbamoylamino)propan-2-ylphosphonic acid
CID 88813695
14-(tert-butylamino)-2,2-dimethyltetradecan-3-one
CID 58895700
8-(tert-butylamino)-2,2-dimethyloctan-3-one
CID 58895617
2-methyl-2-(nonylamino)propanoic acid
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tris(N-methyldodecan-1-amine);phosphoric acid
CID 175134049

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-phosphonopropan-2-ylamino)pentylamino]propan-2-ylphosphonic acid?
The IUPAC name of 2-[5-(2-phosphonopropan-2-ylamino)pentylamino]propan-2-ylphosphonic acid (CID 23422851) is 2-[5-(2-phosphonopropan-2-ylamino)pentylamino]propan-2-ylphosphonic acid.
What is the SMILES notation for 2-[5-(2-phosphonopropan-2-ylamino)pentylamino]propan-2-ylphosphonic acid?
The canonical SMILES for 2-[5-(2-phosphonopropan-2-ylamino)pentylamino]propan-2-ylphosphonic acid is CC(C)(NCCCCCNC(C)(C)P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 2-[5-(2-phosphonopropan-2-ylamino)pentylamino]propan-2-ylphosphonic acid?
The InChIKey is KDYZXMANBHJCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H28N2O6P2/c1-10(2,20(14,15)16)12-8-6-5-7-9-13-11(3,4)21(17,18)19/h12-13H,5-9H2,1-4H3,(H2,14,15,16)(H2,17,18,19).
What are the key properties of 2-[5-(2-phosphonopropan-2-ylamino)pentylamino]propan-2-ylphosphonic acid?
2-[5-(2-phosphonopropan-2-ylamino)pentylamino]propan-2-ylphosphonic acid has a molecular weight of 346.30 g/mol, XLogP of 1.16, 10 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-phosphonopropan-2-ylamino)pentylamino]propan-2-ylphosphonic acid is sourced from PubChem (CID 23422851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).