dibutyl hydrogen phosphate;13-dodecyl-14-ethylhexacosan-13-amine

C48H102NO4P — CID 173439304

IUPACdibutyl hydrogen phosphate;13-dodecyl-14-ethylhexacosan-13-amine
SMILESCCCCCCCCCCCCC(CC)C(N)(CCCCCCCCCCCC)CCCCCCCCCCCC.CCCCOP(=O)(O)OCCCC
InChIInChI=1S/C40H83N.C8H19O4P/c1-5-9-12-15-18-21-24-27-30-33-36-39(8-4)40(41,37-34-31-28-25-22-19-16-13-10-6-2)38-35-32-29-26-23-20-17-14-11-7-3;1-3-5-7-11-13(9,10)12-8-6-4-2/h39H,5-38,41H2,1-4H3;3-8H2,1-2H3,(H,9,10)
InChIKeyLPXOSMOSCLMNCP-UHFFFAOYSA-N
MW788.32 g/mol
LogP17.36
Rot. Bonds43

About dibutyl hydrogen phosphate;13-dodecyl-14-ethylhexacosan-13-amine

dibutyl hydrogen phosphate;13-dodecyl-14-ethylhexacosan-13-amine (PubChem CID 173439304) has the molecular formula C48H102NO4P and a molecular weight of 788.32 g/mol. Its IUPAC name is dibutyl hydrogen phosphate;13-dodecyl-14-ethylhexacosan-13-amine.

Molecular Properties

Compound Namedibutyl hydrogen phosphate;13-dodecyl-14-ethylhexacosan-13-amine
PubChem CID173439304
Molecular FormulaC48H102NO4P
Molecular Weight788.32 g/mol
Exact Mass787.75
IUPAC Namedibutyl hydrogen phosphate;13-dodecyl-14-ethylhexacosan-13-amine
SMILESCCCCCCCCCCCCC(CC)C(N)(CCCCCCCCCCCC)CCCCCCCCCCCC.CCCCOP(=O)(O)OCCCC
InChIInChI=1S/C40H83N.C8H19O4P/c1-5-9-12-15-18-21-24-27-30-33-36-39(8-4)40(41,37-34-31-28-25-22-19-16-13-10-6-2)38-35-32-29-26-23-20-17-14-11-7-3;1-3-5-7-11-13(9,10)12-8-6-4-2/h39H,5-38,41H2,1-4H3;3-8H2,1-2H3,(H,9,10)
InChIKeyLPXOSMOSCLMNCP-UHFFFAOYSA-N
XLogP17.36
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds43
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.32
LogP ≤ 517.36
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'}

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Related Compounds

8,9-diheptylhenicosan-8-amine
CID 87777524
9-octyl-10-pentyloctadecan-9-amine
CID 87446758
butyl heptyl hydrogen phosphate
CID 86151412
didecyl hydrogen phosphate;dodecane-1,1-diamine
CID 173350501
8,9-diheptylhenicosan-8-amine;hydrochloride
CID 173157865
8,9-diheptyltricosan-8-amine;hydrobromide
CID 173158343
7,8-dihexylicosan-7-amine;hydrobromide
CID 173041411
7,8-dihexylheptadecan-7-amine;hydrobromide
CID 173157793
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
dibutyl hydrogen phosphate
CID 158586372

Frequently Asked Questions

What is the IUPAC name of dibutyl hydrogen phosphate;13-dodecyl-14-ethylhexacosan-13-amine?
The IUPAC name of dibutyl hydrogen phosphate;13-dodecyl-14-ethylhexacosan-13-amine (CID 173439304) is dibutyl hydrogen phosphate;13-dodecyl-14-ethylhexacosan-13-amine.
What is the SMILES notation for dibutyl hydrogen phosphate;13-dodecyl-14-ethylhexacosan-13-amine?
The canonical SMILES for dibutyl hydrogen phosphate;13-dodecyl-14-ethylhexacosan-13-amine is CCCCCCCCCCCCC(CC)C(N)(CCCCCCCCCCCC)CCCCCCCCCCCC.CCCCOP(=O)(O)OCCCC.
What is the InChIKey of dibutyl hydrogen phosphate;13-dodecyl-14-ethylhexacosan-13-amine?
The InChIKey is LPXOSMOSCLMNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H83N.C8H19O4P/c1-5-9-12-15-18-21-24-27-30-33-36-39(8-4)40(41,37-34-31-28-25-22-19-16-13-10-6-2)38-35-32-29-26-23-20-17-14-11-7-3;1-3-5-7-11-13(9,10)12-8-6-4-2/h39H,5-38,41H2,1-4H3;3-8H2,1-2H3,(H,9,10).
What are the key properties of dibutyl hydrogen phosphate;13-dodecyl-14-ethylhexacosan-13-amine?
dibutyl hydrogen phosphate;13-dodecyl-14-ethylhexacosan-13-amine has a molecular weight of 788.32 g/mol, XLogP of 17.36, 43 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl hydrogen phosphate;13-dodecyl-14-ethylhexacosan-13-amine is sourced from PubChem (CID 173439304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).