1-(didecylamino)octyl undecyl hydrogen phosphate

C39H82NO4P — CID 170336199

IUPAC1-(didecylamino)octyl undecyl hydrogen phosphate
SMILESCCCCCCCCCCCOP(=O)(O)OC(CCCCCCC)N(CCCCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C39H82NO4P/c1-5-9-13-17-20-23-26-30-34-38-43-45(41,42)44-39(35-31-27-16-12-8-4)40(36-32-28-24-21-18-14-10-6-2)37-33-29-25-22-19-15-11-7-3/h39H,5-38H2,1-4H3,(H,41,42)
InChIKeyNZBWRPMRUUKREG-UHFFFAOYSA-N
MW660.06 g/mol
LogP13.92
Rot. Bonds38

About 1-(didecylamino)octyl undecyl hydrogen phosphate

1-(didecylamino)octyl undecyl hydrogen phosphate (PubChem CID 170336199) has the molecular formula C39H82NO4P and a molecular weight of 660.06 g/mol. Its IUPAC name is 1-(didecylamino)octyl undecyl hydrogen phosphate.

Molecular Properties

Compound Name1-(didecylamino)octyl undecyl hydrogen phosphate
PubChem CID170336199
Molecular FormulaC39H82NO4P
Molecular Weight660.06 g/mol
Exact Mass659.60
IUPAC Name1-(didecylamino)octyl undecyl hydrogen phosphate
SMILESCCCCCCCCCCCOP(=O)(O)OC(CCCCCCC)N(CCCCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C39H82NO4P/c1-5-9-13-17-20-23-26-30-34-38-43-45(41,42)44-39(35-31-27-16-12-8-4)40(36-32-28-24-21-18-14-10-6-2)37-33-29-25-22-19-15-11-7-3/h39H,5-38H2,1-4H3,(H,41,42)
InChIKeyNZBWRPMRUUKREG-UHFFFAOYSA-N
XLogP13.92
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.06
LogP ≤ 513.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-(didecylamino)heptyl octyl hydrogen phosphate
CID 170336134
1-(dioctylamino)octyl octyl hydrogen phosphate
CID 170336085
1-(dioctylamino)nonyl nonyl hydrogen phosphate
CID 170336245
icosyl nonadecan-10-yl hydrogen phosphate
CID 54370595
nonan-5-yl octadecyl hydrogen phosphate
CID 89345208
7-[di(undecyl)amino]heptyl dodecyl hydrogen phosphate
CID 170336089
8-[di(nonyl)amino]octyl heptyl hydrogen phosphate
CID 170336116
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
6-[hexadecoxy(hydroxy)phosphoryl]oxyhexyl propan-2-yl hydrogen phosphate
CID 153443822
didecyl hydrogen phosphate;dodecane-1,1-diamine
CID 173350501

Frequently Asked Questions

What is the IUPAC name of 1-(didecylamino)octyl undecyl hydrogen phosphate?
The IUPAC name of 1-(didecylamino)octyl undecyl hydrogen phosphate (CID 170336199) is 1-(didecylamino)octyl undecyl hydrogen phosphate.
What is the SMILES notation for 1-(didecylamino)octyl undecyl hydrogen phosphate?
The canonical SMILES for 1-(didecylamino)octyl undecyl hydrogen phosphate is CCCCCCCCCCCOP(=O)(O)OC(CCCCCCC)N(CCCCCCCCCC)CCCCCCCCCC.
What is the InChIKey of 1-(didecylamino)octyl undecyl hydrogen phosphate?
The InChIKey is NZBWRPMRUUKREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H82NO4P/c1-5-9-13-17-20-23-26-30-34-38-43-45(41,42)44-39(35-31-27-16-12-8-4)40(36-32-28-24-21-18-14-10-6-2)37-33-29-25-22-19-15-11-7-3/h39H,5-38H2,1-4H3,(H,41,42).
What are the key properties of 1-(didecylamino)octyl undecyl hydrogen phosphate?
1-(didecylamino)octyl undecyl hydrogen phosphate has a molecular weight of 660.06 g/mol, XLogP of 13.92, 38 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(didecylamino)octyl undecyl hydrogen phosphate is sourced from PubChem (CID 170336199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).