2-[5-(ethylamino)-3,3-dimethylpent-1-en-2-yl]oxyethylsulfanylphosphonamidic acid

C11H25N2O3PS — CID 123624814

IUPAC2-[5-(ethylamino)-3,3-dimethylpent-1-en-2-yl]oxyethylsulfanylphosphonamidic acid
SMILESC=C(OCCSP(N)(=O)O)C(C)(C)CCNCC
InChIInChI=1S/C11H25N2O3PS/c1-5-13-7-6-11(3,4)10(2)16-8-9-18-17(12,14)15/h13H,2,5-9H2,1,3-4H3,(H3,12,14,15)
InChIKeyZFSQEPZGDUNVJU-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.33
Rot. Bonds10

About 2-[5-(ethylamino)-3,3-dimethylpent-1-en-2-yl]oxyethylsulfanylphosphonamidic acid

2-[5-(ethylamino)-3,3-dimethylpent-1-en-2-yl]oxyethylsulfanylphosphonamidic acid (PubChem CID 123624814) has the molecular formula C11H25N2O3PS and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[5-(ethylamino)-3,3-dimethylpent-1-en-2-yl]oxyethylsulfanylphosphonamidic acid.

Molecular Properties

Compound Name2-[5-(ethylamino)-3,3-dimethylpent-1-en-2-yl]oxyethylsulfanylphosphonamidic acid
PubChem CID123624814
Molecular FormulaC11H25N2O3PS
Molecular Weight296.37 g/mol
Exact Mass296.13
IUPAC Name2-[5-(ethylamino)-3,3-dimethylpent-1-en-2-yl]oxyethylsulfanylphosphonamidic acid
SMILESC=C(OCCSP(N)(=O)O)C(C)(C)CCNCC
InChIInChI=1S/C11H25N2O3PS/c1-5-13-7-6-11(3,4)10(2)16-8-9-18-17(12,14)15/h13H,2,5-9H2,1,3-4H3,(H3,12,14,15)
InChIKeyZFSQEPZGDUNVJU-UHFFFAOYSA-N
XLogP2.33
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 2-[5-(ethylamino)-3,3-dimethylpent-1-en-2-yl]oxyethylsulfanylphosphonamidic acid?
The IUPAC name of 2-[5-(ethylamino)-3,3-dimethylpent-1-en-2-yl]oxyethylsulfanylphosphonamidic acid (CID 123624814) is 2-[5-(ethylamino)-3,3-dimethylpent-1-en-2-yl]oxyethylsulfanylphosphonamidic acid.
What is the SMILES notation for 2-[5-(ethylamino)-3,3-dimethylpent-1-en-2-yl]oxyethylsulfanylphosphonamidic acid?
The canonical SMILES for 2-[5-(ethylamino)-3,3-dimethylpent-1-en-2-yl]oxyethylsulfanylphosphonamidic acid is C=C(OCCSP(N)(=O)O)C(C)(C)CCNCC.
What is the InChIKey of 2-[5-(ethylamino)-3,3-dimethylpent-1-en-2-yl]oxyethylsulfanylphosphonamidic acid?
The InChIKey is ZFSQEPZGDUNVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N2O3PS/c1-5-13-7-6-11(3,4)10(2)16-8-9-18-17(12,14)15/h13H,2,5-9H2,1,3-4H3,(H3,12,14,15).
What are the key properties of 2-[5-(ethylamino)-3,3-dimethylpent-1-en-2-yl]oxyethylsulfanylphosphonamidic acid?
2-[5-(ethylamino)-3,3-dimethylpent-1-en-2-yl]oxyethylsulfanylphosphonamidic acid has a molecular weight of 296.37 g/mol, XLogP of 2.33, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(ethylamino)-3,3-dimethylpent-1-en-2-yl]oxyethylsulfanylphosphonamidic acid is sourced from PubChem (CID 123624814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).