[1-hydroxy-3-[pentyl(propan-2-yl)amino]-1-phosphonopropyl]phosphonic acid

C11H27NO7P2 — CID 129256540

IUPAC[1-hydroxy-3-[pentyl(propan-2-yl)amino]-1-phosphonopropyl]phosphonic acid
SMILESCCCCCN(CCC(O)(P(=O)(O)O)P(=O)(O)O)C(C)C
InChIInChI=1S/C11H27NO7P2/c1-4-5-6-8-12(10(2)3)9-7-11(13,20(14,15)16)21(17,18)19/h10,13H,4-9H2,1-3H3,(H2,14,15,16)(H2,17,18,19)
InChIKeyOZHCLZWZSJAESJ-UHFFFAOYSA-N
MW347.29 g/mol
LogP1.28
Rot. Bonds10

About [1-hydroxy-3-[pentyl(propan-2-yl)amino]-1-phosphonopropyl]phosphonic acid

[1-hydroxy-3-[pentyl(propan-2-yl)amino]-1-phosphonopropyl]phosphonic acid (PubChem CID 129256540) has the molecular formula C11H27NO7P2 and a molecular weight of 347.29 g/mol. Its IUPAC name is [1-hydroxy-3-[pentyl(propan-2-yl)amino]-1-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Name[1-hydroxy-3-[pentyl(propan-2-yl)amino]-1-phosphonopropyl]phosphonic acid
PubChem CID129256540
Molecular FormulaC11H27NO7P2
Molecular Weight347.29 g/mol
Exact Mass347.13
IUPAC Name[1-hydroxy-3-[pentyl(propan-2-yl)amino]-1-phosphonopropyl]phosphonic acid
SMILESCCCCCN(CCC(O)(P(=O)(O)O)P(=O)(O)O)C(C)C
InChIInChI=1S/C11H27NO7P2/c1-4-5-6-8-12(10(2)3)9-7-11(13,20(14,15)16)21(17,18)19/h10,13H,4-9H2,1-3H3,(H2,14,15,16)(H2,17,18,19)
InChIKeyOZHCLZWZSJAESJ-UHFFFAOYSA-N
XLogP1.28
TPSA138.53 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 51.28
H-Bond Donors ≤ 55
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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Frequently Asked Questions

What is the IUPAC name of [1-hydroxy-3-[pentyl(propan-2-yl)amino]-1-phosphonopropyl]phosphonic acid?
The IUPAC name of [1-hydroxy-3-[pentyl(propan-2-yl)amino]-1-phosphonopropyl]phosphonic acid (CID 129256540) is [1-hydroxy-3-[pentyl(propan-2-yl)amino]-1-phosphonopropyl]phosphonic acid.
What is the SMILES notation for [1-hydroxy-3-[pentyl(propan-2-yl)amino]-1-phosphonopropyl]phosphonic acid?
The canonical SMILES for [1-hydroxy-3-[pentyl(propan-2-yl)amino]-1-phosphonopropyl]phosphonic acid is CCCCCN(CCC(O)(P(=O)(O)O)P(=O)(O)O)C(C)C.
What is the InChIKey of [1-hydroxy-3-[pentyl(propan-2-yl)amino]-1-phosphonopropyl]phosphonic acid?
The InChIKey is OZHCLZWZSJAESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H27NO7P2/c1-4-5-6-8-12(10(2)3)9-7-11(13,20(14,15)16)21(17,18)19/h10,13H,4-9H2,1-3H3,(H2,14,15,16)(H2,17,18,19).
What are the key properties of [1-hydroxy-3-[pentyl(propan-2-yl)amino]-1-phosphonopropyl]phosphonic acid?
[1-hydroxy-3-[pentyl(propan-2-yl)amino]-1-phosphonopropyl]phosphonic acid has a molecular weight of 347.29 g/mol, XLogP of 1.28, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-hydroxy-3-[pentyl(propan-2-yl)amino]-1-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 129256540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).