7-[di(undecyl)amino]heptyl dodecyl hydrogen phosphate

C41H86NO4P — CID 170336089

IUPAC7-[di(undecyl)amino]heptyl dodecyl hydrogen phosphate
SMILESCCCCCCCCCCCCOP(=O)(O)OCCCCCCCN(CCCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C41H86NO4P/c1-4-7-10-13-16-19-22-25-30-35-40-45-47(43,44)46-41-36-31-26-29-34-39-42(37-32-27-23-20-17-14-11-8-5-2)38-33-28-24-21-18-15-12-9-6-3/h4-41H2,1-3H3,(H,43,44)
InChIKeyVTLXMRXSIRGAIW-UHFFFAOYSA-N
MW688.12 g/mol
LogP14.35
Rot. Bonds41

About 7-[di(undecyl)amino]heptyl dodecyl hydrogen phosphate

7-[di(undecyl)amino]heptyl dodecyl hydrogen phosphate (PubChem CID 170336089) has the molecular formula C41H86NO4P and a molecular weight of 688.12 g/mol. Its IUPAC name is 7-[di(undecyl)amino]heptyl dodecyl hydrogen phosphate.

Molecular Properties

Compound Name7-[di(undecyl)amino]heptyl dodecyl hydrogen phosphate
PubChem CID170336089
Molecular FormulaC41H86NO4P
Molecular Weight688.12 g/mol
Exact Mass687.63
IUPAC Name7-[di(undecyl)amino]heptyl dodecyl hydrogen phosphate
SMILESCCCCCCCCCCCCOP(=O)(O)OCCCCCCCN(CCCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C41H86NO4P/c1-4-7-10-13-16-19-22-25-30-35-40-45-47(43,44)46-41-36-31-26-29-34-39-42(37-32-27-23-20-17-14-11-8-5-2)38-33-28-24-21-18-15-12-9-6-3/h4-41H2,1-3H3,(H,43,44)
InChIKeyVTLXMRXSIRGAIW-UHFFFAOYSA-N
XLogP14.35
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds41
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.12
LogP ≤ 514.35
H-Bond Donors ≤ 51
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-[di(nonyl)amino]octyl heptyl hydrogen phosphate
CID 170336116
12-(dihexadecylamino)dodecyl dihydrogen phosphate
CID 19435872
hexadecyl hexyl hydrogen phosphate
CID 15132676
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
decyl propyl hydrogen phosphate
CID 87587050
didodecyl hydrogen phosphate;nickel
CID 87136164
butyl heptyl hydrogen phosphate
CID 86151412
dioctyl hydrogen phosphate;zinc
CID 20743274
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
bis(2-[bis(2-hydroxyethyl)amino]ethanol);didodecyl hydrogen phosphate;dodecyl dihydrogen phosphate
CID 173403156
disodium;didodecyl hydrogen phosphate;hydride
CID 173063019

Frequently Asked Questions

What is the IUPAC name of 7-[di(undecyl)amino]heptyl dodecyl hydrogen phosphate?
The IUPAC name of 7-[di(undecyl)amino]heptyl dodecyl hydrogen phosphate (CID 170336089) is 7-[di(undecyl)amino]heptyl dodecyl hydrogen phosphate.
What is the SMILES notation for 7-[di(undecyl)amino]heptyl dodecyl hydrogen phosphate?
The canonical SMILES for 7-[di(undecyl)amino]heptyl dodecyl hydrogen phosphate is CCCCCCCCCCCCOP(=O)(O)OCCCCCCCN(CCCCCCCCCCC)CCCCCCCCCCC.
What is the InChIKey of 7-[di(undecyl)amino]heptyl dodecyl hydrogen phosphate?
The InChIKey is VTLXMRXSIRGAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H86NO4P/c1-4-7-10-13-16-19-22-25-30-35-40-45-47(43,44)46-41-36-31-26-29-34-39-42(37-32-27-23-20-17-14-11-8-5-2)38-33-28-24-21-18-15-12-9-6-3/h4-41H2,1-3H3,(H,43,44).
What are the key properties of 7-[di(undecyl)amino]heptyl dodecyl hydrogen phosphate?
7-[di(undecyl)amino]heptyl dodecyl hydrogen phosphate has a molecular weight of 688.12 g/mol, XLogP of 14.35, 41 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[di(undecyl)amino]heptyl dodecyl hydrogen phosphate is sourced from PubChem (CID 170336089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).