12-(dihexadecylamino)dodecyl dihydrogen phosphate

C44H92NO4P — CID 19435872

IUPAC12-(dihexadecylamino)dodecyl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCOP(=O)(O)O
InChIInChI=1S/C44H92NO4P/c1-3-5-7-9-11-13-15-17-19-21-25-29-33-37-41-45(42-38-34-30-26-22-20-18-16-14-12-10-8-6-4-2)43-39-35-31-27-23-24-28-32-36-40-44-49-50(46,47)48/h3-44H2,1-2H3,(H2,46,47,48)
InChIKeyNZUWGQGVMDDNHN-UHFFFAOYSA-N
MW730.20 g/mol
LogP15.26
Rot. Bonds44

About 12-(dihexadecylamino)dodecyl dihydrogen phosphate

12-(dihexadecylamino)dodecyl dihydrogen phosphate (PubChem CID 19435872) has the molecular formula C44H92NO4P and a molecular weight of 730.20 g/mol. Its IUPAC name is 12-(dihexadecylamino)dodecyl dihydrogen phosphate.

Molecular Properties

Compound Name12-(dihexadecylamino)dodecyl dihydrogen phosphate
PubChem CID19435872
Molecular FormulaC44H92NO4P
Molecular Weight730.20 g/mol
Exact Mass729.68
IUPAC Name12-(dihexadecylamino)dodecyl dihydrogen phosphate
SMILESCCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCOP(=O)(O)O
InChIInChI=1S/C44H92NO4P/c1-3-5-7-9-11-13-15-17-19-21-25-29-33-37-41-45(42-38-34-30-26-22-20-18-16-14-12-10-8-6-4-2)43-39-35-31-27-23-24-28-32-36-40-44-49-50(46,47)48/h3-44H2,1-2H3,(H2,46,47,48)
InChIKeyNZUWGQGVMDDNHN-UHFFFAOYSA-N
XLogP15.26
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds44
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.20
LogP ≤ 515.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

7-[di(undecyl)amino]heptyl dodecyl hydrogen phosphate
CID 170336089
8-[di(nonyl)amino]octyl heptyl hydrogen phosphate
CID 170336116
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
N,N-dimethylmethanamine;dodecyl dihydrogen phosphate
CID 175346485
iron;octadecyl dihydrogen phosphate
CID 175059517
hexyl dihydrogen phosphate;neodymium
CID 174801976
dodecyl dihydrogen phosphate;indigane
CID 173026750
CID 170842594
CID 170842594
azane;octadecyl dihydrogen phosphate
CID 87905459

Frequently Asked Questions

What is the IUPAC name of 12-(dihexadecylamino)dodecyl dihydrogen phosphate?
The IUPAC name of 12-(dihexadecylamino)dodecyl dihydrogen phosphate (CID 19435872) is 12-(dihexadecylamino)dodecyl dihydrogen phosphate.
What is the SMILES notation for 12-(dihexadecylamino)dodecyl dihydrogen phosphate?
The canonical SMILES for 12-(dihexadecylamino)dodecyl dihydrogen phosphate is CCCCCCCCCCCCCCCCN(CCCCCCCCCCCCCCCC)CCCCCCCCCCCCOP(=O)(O)O.
What is the InChIKey of 12-(dihexadecylamino)dodecyl dihydrogen phosphate?
The InChIKey is NZUWGQGVMDDNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H92NO4P/c1-3-5-7-9-11-13-15-17-19-21-25-29-33-37-41-45(42-38-34-30-26-22-20-18-16-14-12-10-8-6-4-2)43-39-35-31-27-23-24-28-32-36-40-44-49-50(46,47)48/h3-44H2,1-2H3,(H2,46,47,48).
What are the key properties of 12-(dihexadecylamino)dodecyl dihydrogen phosphate?
12-(dihexadecylamino)dodecyl dihydrogen phosphate has a molecular weight of 730.20 g/mol, XLogP of 15.26, 44 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(dihexadecylamino)dodecyl dihydrogen phosphate is sourced from PubChem (CID 19435872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).