[[cyclohexyl(ethyl)amino]-phosphonomethyl]phosphonic acid

C9H21NO6P2 — CID 11150772

IUPAC[[cyclohexyl(ethyl)amino]-phosphonomethyl]phosphonic acid
SMILESCCN(C1CCCCC1)C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C9H21NO6P2/c1-2-10(8-6-4-3-5-7-8)9(17(11,12)13)18(14,15)16/h8-9H,2-7H2,1H3,(H2,11,12,13)(H2,14,15,16)
InChIKeyOZPIERDZWTXZRB-UHFFFAOYSA-N
MW301.22 g/mol
LogP1.28
Rot. Bonds5

About [[cyclohexyl(ethyl)amino]-phosphonomethyl]phosphonic acid

[[cyclohexyl(ethyl)amino]-phosphonomethyl]phosphonic acid (PubChem CID 11150772) has the molecular formula C9H21NO6P2 and a molecular weight of 301.22 g/mol. Its IUPAC name is [[cyclohexyl(ethyl)amino]-phosphonomethyl]phosphonic acid.

Molecular Properties

Compound Name[[cyclohexyl(ethyl)amino]-phosphonomethyl]phosphonic acid
PubChem CID11150772
Molecular FormulaC9H21NO6P2
Molecular Weight301.22 g/mol
Exact Mass301.08
IUPAC Name[[cyclohexyl(ethyl)amino]-phosphonomethyl]phosphonic acid
SMILESCCN(C1CCCCC1)C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C9H21NO6P2/c1-2-10(8-6-4-3-5-7-8)9(17(11,12)13)18(14,15)16/h8-9H,2-7H2,1H3,(H2,11,12,13)(H2,14,15,16)
InChIKeyOZPIERDZWTXZRB-UHFFFAOYSA-N
XLogP1.28
TPSA118.30 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[cyclohexyl(ethyl)amino]-phosphonomethyl]phosphonic acid?
The IUPAC name of [[cyclohexyl(ethyl)amino]-phosphonomethyl]phosphonic acid (CID 11150772) is [[cyclohexyl(ethyl)amino]-phosphonomethyl]phosphonic acid.
What is the SMILES notation for [[cyclohexyl(ethyl)amino]-phosphonomethyl]phosphonic acid?
The canonical SMILES for [[cyclohexyl(ethyl)amino]-phosphonomethyl]phosphonic acid is CCN(C1CCCCC1)C(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [[cyclohexyl(ethyl)amino]-phosphonomethyl]phosphonic acid?
The InChIKey is OZPIERDZWTXZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO6P2/c1-2-10(8-6-4-3-5-7-8)9(17(11,12)13)18(14,15)16/h8-9H,2-7H2,1H3,(H2,11,12,13)(H2,14,15,16).
What are the key properties of [[cyclohexyl(ethyl)amino]-phosphonomethyl]phosphonic acid?
[[cyclohexyl(ethyl)amino]-phosphonomethyl]phosphonic acid has a molecular weight of 301.22 g/mol, XLogP of 1.28, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[cyclohexyl(ethyl)amino]-phosphonomethyl]phosphonic acid is sourced from PubChem (CID 11150772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).