tetrakis(N,N-dioctyloctan-1-amine);phosphono dihydrogen phosphate

C96H208N4O7P2 — CID 173362239

IUPACtetrakis(N,N-dioctyloctan-1-amine);phosphono dihydrogen phosphate
SMILESCCCCCCCCN(CCCCCCCC)CCCCCCCC.CCCCCCCCN(CCCCCCCC)CCCCCCCC.CCCCCCCCN(CCCCCCCC)CCCCCCCC.CCCCCCCCN(CCCCCCCC)CCCCCCCC.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/4C24H51N.H4O7P2/c4*1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-8(2,3)7-9(4,5)6/h4*4-24H2,1-3H3;(H2,1,2,3)(H2,4,5,6)
InChIKeyQOHLSGXZDYOXJU-UHFFFAOYSA-N
MW1592.69 g/mol
LogP32.67
Rot. Bonds86

About tetrakis(N,N-dioctyloctan-1-amine);phosphono dihydrogen phosphate

tetrakis(N,N-dioctyloctan-1-amine);phosphono dihydrogen phosphate (PubChem CID 173362239) has the molecular formula C96H208N4O7P2 and a molecular weight of 1592.69 g/mol. Its IUPAC name is tetrakis(N,N-dioctyloctan-1-amine);phosphono dihydrogen phosphate.

Molecular Properties

Compound Nametetrakis(N,N-dioctyloctan-1-amine);phosphono dihydrogen phosphate
PubChem CID173362239
Molecular FormulaC96H208N4O7P2
Molecular Weight1592.69 g/mol
Exact Mass1591.55
IUPAC Nametetrakis(N,N-dioctyloctan-1-amine);phosphono dihydrogen phosphate
SMILESCCCCCCCCN(CCCCCCCC)CCCCCCCC.CCCCCCCCN(CCCCCCCC)CCCCCCCC.CCCCCCCCN(CCCCCCCC)CCCCCCCC.CCCCCCCCN(CCCCCCCC)CCCCCCCC.O=P(O)(O)OP(=O)(O)O
InChIInChI=1S/4C24H51N.H4O7P2/c4*1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-8(2,3)7-9(4,5)6/h4*4-24H2,1-3H3;(H2,1,2,3)(H2,4,5,6)
InChIKeyQOHLSGXZDYOXJU-UHFFFAOYSA-N
XLogP32.67
TPSA137.25 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds86
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001592.69
LogP ≤ 532.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze tetrakis(N,N-dioctyloctan-1-amine);phosphono dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

decane;phosphono dihydrogen phosphate
CID 157375636
12-(dihexadecylamino)dodecyl dihydrogen phosphate
CID 19435872
7-[di(undecyl)amino]heptyl dodecyl hydrogen phosphate
CID 170336089
8-[di(nonyl)amino]octyl heptyl hydrogen phosphate
CID 170336116
N,N-dioctyloctan-1-amine;trihydroxy(sulfanylidene)-λ5-phosphane
CID 175487759
nonakis(N,N-dibutylbutan-1-amine);phosphoric acid
CID 173155970
phosphono dihydrogen phosphate;1-tridecoxytridecane
CID 174553837
(didodecylamino) dihydrogen phosphate
CID 174994994
N,N-dipentylpentadecan-1-amine
CID 139722952
N,N-didodecyltridecan-1-amine
CID 87212898
N,N'-didodecyl-N,N'-dioctylhexane-1,6-diamine
CID 154294870
N,N-dipentyltridecan-1-amine
CID 139723521

Frequently Asked Questions

What is the IUPAC name of tetrakis(N,N-dioctyloctan-1-amine);phosphono dihydrogen phosphate?
The IUPAC name of tetrakis(N,N-dioctyloctan-1-amine);phosphono dihydrogen phosphate (CID 173362239) is tetrakis(N,N-dioctyloctan-1-amine);phosphono dihydrogen phosphate.
What is the SMILES notation for tetrakis(N,N-dioctyloctan-1-amine);phosphono dihydrogen phosphate?
The canonical SMILES for tetrakis(N,N-dioctyloctan-1-amine);phosphono dihydrogen phosphate is CCCCCCCCN(CCCCCCCC)CCCCCCCC.CCCCCCCCN(CCCCCCCC)CCCCCCCC.CCCCCCCCN(CCCCCCCC)CCCCCCCC.CCCCCCCCN(CCCCCCCC)CCCCCCCC.O=P(O)(O)OP(=O)(O)O.
What is the InChIKey of tetrakis(N,N-dioctyloctan-1-amine);phosphono dihydrogen phosphate?
The InChIKey is QOHLSGXZDYOXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/4C24H51N.H4O7P2/c4*1-4-7-10-13-16-19-22-25(23-20-17-14-11-8-5-2)24-21-18-15-12-9-6-3;1-8(2,3)7-9(4,5)6/h4*4-24H2,1-3H3;(H2,1,2,3)(H2,4,5,6).
What are the key properties of tetrakis(N,N-dioctyloctan-1-amine);phosphono dihydrogen phosphate?
tetrakis(N,N-dioctyloctan-1-amine);phosphono dihydrogen phosphate has a molecular weight of 1592.69 g/mol, XLogP of 32.67, 86 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(N,N-dioctyloctan-1-amine);phosphono dihydrogen phosphate is sourced from PubChem (CID 173362239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).