Skip to content

Miltefosine

C21H46NO4P — CID 3599

💊View drug profile → miltefosine

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAChexadecyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3
InChIKeyPQLXHQMOHUQAKB-UHFFFAOYSA-N
MW407.58 g/mol
LogP5.68
Rot. Bonds20

About Miltefosine

Miltefosine (PubChem CID 3599) has the molecular formula C21H46NO4P and a molecular weight of 407.58 g/mol. Its IUPAC name is hexadecyl 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound NameMiltefosine
PubChem CID3599
Molecular FormulaC21H46NO4P
Molecular Weight407.58 g/mol
Exact Mass407.32
IUPAC Namehexadecyl 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3
InChIKeyPQLXHQMOHUQAKB-UHFFFAOYSA-N
XLogP5.68
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.58
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze Miltefosine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Edelfosine
CID 1392
Edelfosine, (R)-
CID 6918215
Dodecylphosphocholine
CID 644308
(N-methylpiperidino)ethanol hexadecyl phosphonate
CID 10671123
5-Cyclopentadecylpentyl 2-(trimethylammonio)ethyl phosphate
CID 24799473
2-(4-Methylmorpholin-4-ium-4-yl)ethyl octadecyl phosphate
CID 45271311
n-Hexadecylphosphonocholine
CID 3600
Edelfosine, (S)-
CID 6603836
1-O-Hexadecyl-2-O-methyl-SN-glyceryl-3-phosphorylcholine
CID 1377

🔗 Related compound forms

Tautomers, salt forms, and related identifiers from PubChem CID-Parent + CID-Component (110 M edges in our graph).

Parent compound (canonical tautomer)

2-[hexadecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 3600 · 408.58 g/mol

Salt forms / components

2-[hexadecoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 3600 · 408.58 g/mol

Frequently Asked Questions

What is the IUPAC name of Miltefosine?
The IUPAC name of Miltefosine (CID 3599) is hexadecyl 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for Miltefosine?
The canonical SMILES for Miltefosine is CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of Miltefosine?
The InChIKey is PQLXHQMOHUQAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46NO4P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-27(23,24)26-21-19-22(2,3)4/h5-21H2,1-4H3.
What are the key properties of Miltefosine?
Miltefosine has a molecular weight of 407.58 g/mol, XLogP of 5.68, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Miltefosine is sourced from PubChem (CID 3599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules: M · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.