butyl hexyl hydrogen phosphate;dodecan-1-amine

C22H50NO4P — CID 175403513

IUPACbutyl hexyl hydrogen phosphate;dodecan-1-amine
SMILESCCCCCCCCCCCCN.CCCCCCOP(=O)(O)OCCCC
InChIInChI=1S/C12H27N.C10H23O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-3-5-7-8-10-14-15(11,12)13-9-6-4-2/h2-13H2,1H3;3-10H2,1-2H3,(H,11,12)
InChIKeyKEOGAGPDJQBPSY-UHFFFAOYSA-N
MW423.62 g/mol
LogP7.37
Rot. Bonds20

About butyl hexyl hydrogen phosphate;dodecan-1-amine

butyl hexyl hydrogen phosphate;dodecan-1-amine (PubChem CID 175403513) has the molecular formula C22H50NO4P and a molecular weight of 423.62 g/mol. Its IUPAC name is butyl hexyl hydrogen phosphate;dodecan-1-amine.

Molecular Properties

Compound Namebutyl hexyl hydrogen phosphate;dodecan-1-amine
PubChem CID175403513
Molecular FormulaC22H50NO4P
Molecular Weight423.62 g/mol
Exact Mass423.35
IUPAC Namebutyl hexyl hydrogen phosphate;dodecan-1-amine
SMILESCCCCCCCCCCCCN.CCCCCCOP(=O)(O)OCCCC
InChIInChI=1S/C12H27N.C10H23O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-3-5-7-8-10-14-15(11,12)13-9-6-4-2/h2-13H2,1H3;3-10H2,1-2H3,(H,11,12)
InChIKeyKEOGAGPDJQBPSY-UHFFFAOYSA-N
XLogP7.37
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.62
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl hexyl hydrogen phosphate;dodecan-1-amine 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

6-aminohexyl hexadecyl hydrogen phosphate
CID 71341995
butyl heptyl hydrogen phosphate
CID 86151412
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
bis(6-methylheptyl) hydrogen phosphate;tetradecan-1-amine
CID 175403528
decyl propyl hydrogen phosphate
CID 87587050
didodecyl hydrogen phosphate;nickel
CID 87136164
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
dioctyl hydrogen phosphate;zinc
CID 20743274
disodium;didodecyl hydrogen phosphate;hydride
CID 173063019
dibutyl hydrogen phosphate
CID 158586372

Frequently Asked Questions

What is the IUPAC name of butyl hexyl hydrogen phosphate;dodecan-1-amine?
The IUPAC name of butyl hexyl hydrogen phosphate;dodecan-1-amine (CID 175403513) is butyl hexyl hydrogen phosphate;dodecan-1-amine.
What is the SMILES notation for butyl hexyl hydrogen phosphate;dodecan-1-amine?
The canonical SMILES for butyl hexyl hydrogen phosphate;dodecan-1-amine is CCCCCCCCCCCCN.CCCCCCOP(=O)(O)OCCCC.
What is the InChIKey of butyl hexyl hydrogen phosphate;dodecan-1-amine?
The InChIKey is KEOGAGPDJQBPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.C10H23O4P/c1-2-3-4-5-6-7-8-9-10-11-12-13;1-3-5-7-8-10-14-15(11,12)13-9-6-4-2/h2-13H2,1H3;3-10H2,1-2H3,(H,11,12).
What are the key properties of butyl hexyl hydrogen phosphate;dodecan-1-amine?
butyl hexyl hydrogen phosphate;dodecan-1-amine has a molecular weight of 423.62 g/mol, XLogP of 7.37, 20 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl hexyl hydrogen phosphate;dodecan-1-amine is sourced from PubChem (CID 175403513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).