(2-hydroxy-2-phosphonoicosyl)-trimethylazanium

C23H51NO4P+ — CID 18186217

IUPAC(2-hydroxy-2-phosphonoicosyl)-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O
InChIInChI=1S/C23H50NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25,29(26,27)28)22-24(2,3)4/h25H,5-22H2,1-4H3,(H-,26,27,28)/p+1
InChIKeyPJUTVQFCAYVFQH-UHFFFAOYSA-O
MW436.64 g/mol
LogP6.21
Rot. Bonds20

About (2-hydroxy-2-phosphonoicosyl)-trimethylazanium

(2-hydroxy-2-phosphonoicosyl)-trimethylazanium (PubChem CID 18186217) has the molecular formula C23H51NO4P+ and a molecular weight of 436.64 g/mol. Its IUPAC name is (2-hydroxy-2-phosphonoicosyl)-trimethylazanium.

Molecular Properties

Compound Name(2-hydroxy-2-phosphonoicosyl)-trimethylazanium
PubChem CID18186217
Molecular FormulaC23H51NO4P+
Molecular Weight436.64 g/mol
Exact Mass436.36
IUPAC Name(2-hydroxy-2-phosphonoicosyl)-trimethylazanium
SMILESCCCCCCCCCCCCCCCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O
InChIInChI=1S/C23H50NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25,29(26,27)28)22-24(2,3)4/h25H,5-22H2,1-4H3,(H-,26,27,28)/p+1
InChIKeyPJUTVQFCAYVFQH-UHFFFAOYSA-O
XLogP6.21
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-phosphonoicosyl)-trimethylazanium?
The IUPAC name of (2-hydroxy-2-phosphonoicosyl)-trimethylazanium (CID 18186217) is (2-hydroxy-2-phosphonoicosyl)-trimethylazanium.
What is the SMILES notation for (2-hydroxy-2-phosphonoicosyl)-trimethylazanium?
The canonical SMILES for (2-hydroxy-2-phosphonoicosyl)-trimethylazanium is CCCCCCCCCCCCCCCCCCC(O)(C[N+](C)(C)C)P(=O)(O)O.
What is the InChIKey of (2-hydroxy-2-phosphonoicosyl)-trimethylazanium?
The InChIKey is PJUTVQFCAYVFQH-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H50NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25,29(26,27)28)22-24(2,3)4/h25H,5-22H2,1-4H3,(H-,26,27,28)/p+1.
What are the key properties of (2-hydroxy-2-phosphonoicosyl)-trimethylazanium?
(2-hydroxy-2-phosphonoicosyl)-trimethylazanium has a molecular weight of 436.64 g/mol, XLogP of 6.21, 20 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-phosphonoicosyl)-trimethylazanium is sourced from PubChem (CID 18186217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).