8-[di(nonyl)amino]octyl heptyl hydrogen phosphate

C33H70NO4P — CID 170336116

IUPAC8-[di(nonyl)amino]octyl heptyl hydrogen phosphate
SMILESCCCCCCCCCN(CCCCCCCCC)CCCCCCCCOP(=O)(O)OCCCCCCC
InChIInChI=1S/C33H70NO4P/c1-4-7-10-13-15-19-24-29-34(30-25-20-16-14-11-8-5-2)31-26-21-17-18-23-28-33-38-39(35,36)37-32-27-22-12-9-6-3/h4-33H2,1-3H3,(H,35,36)
InChIKeyLSNAKWLQBXYBNF-UHFFFAOYSA-N
MW575.90 g/mol
LogP11.23
Rot. Bonds33

About 8-[di(nonyl)amino]octyl heptyl hydrogen phosphate

8-[di(nonyl)amino]octyl heptyl hydrogen phosphate (PubChem CID 170336116) has the molecular formula C33H70NO4P and a molecular weight of 575.90 g/mol. Its IUPAC name is 8-[di(nonyl)amino]octyl heptyl hydrogen phosphate.

Molecular Properties

Compound Name8-[di(nonyl)amino]octyl heptyl hydrogen phosphate
PubChem CID170336116
Molecular FormulaC33H70NO4P
Molecular Weight575.90 g/mol
Exact Mass575.50
IUPAC Name8-[di(nonyl)amino]octyl heptyl hydrogen phosphate
SMILESCCCCCCCCCN(CCCCCCCCC)CCCCCCCCOP(=O)(O)OCCCCCCC
InChIInChI=1S/C33H70NO4P/c1-4-7-10-13-15-19-24-29-34(30-25-20-16-14-11-8-5-2)31-26-21-17-18-23-28-33-38-39(35,36)37-32-27-22-12-9-6-3/h4-33H2,1-3H3,(H,35,36)
InChIKeyLSNAKWLQBXYBNF-UHFFFAOYSA-N
XLogP11.23
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.90
LogP ≤ 511.23
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

7-[di(undecyl)amino]heptyl dodecyl hydrogen phosphate
CID 170336089
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
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312
dioctyl hydrogen phosphate;zinc
CID 20743274
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 8-[di(nonyl)amino]octyl heptyl hydrogen phosphate?
The IUPAC name of 8-[di(nonyl)amino]octyl heptyl hydrogen phosphate (CID 170336116) is 8-[di(nonyl)amino]octyl heptyl hydrogen phosphate.
What is the SMILES notation for 8-[di(nonyl)amino]octyl heptyl hydrogen phosphate?
The canonical SMILES for 8-[di(nonyl)amino]octyl heptyl hydrogen phosphate is CCCCCCCCCN(CCCCCCCCC)CCCCCCCCOP(=O)(O)OCCCCCCC.
What is the InChIKey of 8-[di(nonyl)amino]octyl heptyl hydrogen phosphate?
The InChIKey is LSNAKWLQBXYBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H70NO4P/c1-4-7-10-13-15-19-24-29-34(30-25-20-16-14-11-8-5-2)31-26-21-17-18-23-28-33-38-39(35,36)37-32-27-22-12-9-6-3/h4-33H2,1-3H3,(H,35,36).
What are the key properties of 8-[di(nonyl)amino]octyl heptyl hydrogen phosphate?
8-[di(nonyl)amino]octyl heptyl hydrogen phosphate has a molecular weight of 575.90 g/mol, XLogP of 11.23, 33 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[di(nonyl)amino]octyl heptyl hydrogen phosphate is sourced from PubChem (CID 170336116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).