7-(3-hexadecylsulfanylpropylamino)heptyl dihydrogen phosphate

C26H56NO4PS — CID 141312091

IUPAC7-(3-hexadecylsulfanylpropylamino)heptyl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCSCCCNCCCCCCCOP(=O)(O)O
InChIInChI=1S/C26H56NO4PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25-33-26-21-23-27-22-18-15-14-16-19-24-31-32(28,29)30/h27H,2-26H2,1H3,(H2,28,29,30)
InChIKeyOLAJIJJBNUHWRE-UHFFFAOYSA-N
MW509.78 g/mol
LogP8.24
Rot. Bonds28

About 7-(3-hexadecylsulfanylpropylamino)heptyl dihydrogen phosphate

7-(3-hexadecylsulfanylpropylamino)heptyl dihydrogen phosphate (PubChem CID 141312091) has the molecular formula C26H56NO4PS and a molecular weight of 509.78 g/mol. Its IUPAC name is 7-(3-hexadecylsulfanylpropylamino)heptyl dihydrogen phosphate.

Molecular Properties

Compound Name7-(3-hexadecylsulfanylpropylamino)heptyl dihydrogen phosphate
PubChem CID141312091
Molecular FormulaC26H56NO4PS
Molecular Weight509.78 g/mol
Exact Mass509.37
IUPAC Name7-(3-hexadecylsulfanylpropylamino)heptyl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCSCCCNCCCCCCCOP(=O)(O)O
InChIInChI=1S/C26H56NO4PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25-33-26-21-23-27-22-18-15-14-16-19-24-31-32(28,29)30/h27H,2-26H2,1H3,(H2,28,29,30)
InChIKeyOLAJIJJBNUHWRE-UHFFFAOYSA-N
XLogP8.24
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.78
LogP ≤ 58.24
H-Bond Donors ≤ 53
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

4-dodecylsulfanylbutyl dihydrogen phosphate
CID 142701975
4-hexylsulfanylbutyl dihydrogen phosphate
CID 142701984
3-(2-pentadecylsulfanylethylsulfanyl)propyl dihydrogen phosphate
CID 88719644
2-(pentylamino)ethyl dihydrogen phosphate
CID 87921283
bis(4-dodecylsulfanylbutyl) hydrogen phosphate
CID 142701976
octatriacontyl dihydrogen phosphate
CID 140979287
heptyl dihydrogen phosphate;octyl dihydrogen phosphate
CID 160757103
pentatriacontyl dihydrogen phosphate
CID 164897229
hexadecyl dihydrogen phosphate;tetradecyl dihydrogen phosphate
CID 159430233
iron;octadecyl dihydrogen phosphate
CID 175059517
CID 170843971
CID 170843971
azane;octadecyl dihydrogen phosphate
CID 87905459

Frequently Asked Questions

What is the IUPAC name of 7-(3-hexadecylsulfanylpropylamino)heptyl dihydrogen phosphate?
The IUPAC name of 7-(3-hexadecylsulfanylpropylamino)heptyl dihydrogen phosphate (CID 141312091) is 7-(3-hexadecylsulfanylpropylamino)heptyl dihydrogen phosphate.
What is the SMILES notation for 7-(3-hexadecylsulfanylpropylamino)heptyl dihydrogen phosphate?
The canonical SMILES for 7-(3-hexadecylsulfanylpropylamino)heptyl dihydrogen phosphate is CCCCCCCCCCCCCCCCSCCCNCCCCCCCOP(=O)(O)O.
What is the InChIKey of 7-(3-hexadecylsulfanylpropylamino)heptyl dihydrogen phosphate?
The InChIKey is OLAJIJJBNUHWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H56NO4PS/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-25-33-26-21-23-27-22-18-15-14-16-19-24-31-32(28,29)30/h27H,2-26H2,1H3,(H2,28,29,30).
What are the key properties of 7-(3-hexadecylsulfanylpropylamino)heptyl dihydrogen phosphate?
7-(3-hexadecylsulfanylpropylamino)heptyl dihydrogen phosphate has a molecular weight of 509.78 g/mol, XLogP of 8.24, 28 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-hexadecylsulfanylpropylamino)heptyl dihydrogen phosphate is sourced from PubChem (CID 141312091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).