tris(heptyl-dimethyl-nonylazanium);phosphate

C54H120N3O4P — CID 175158605

IUPACtris(heptyl-dimethyl-nonylazanium);phosphate
SMILESCCCCCCCCC[N+](C)(C)CCCCCCC.CCCCCCCCC[N+](C)(C)CCCCCCC.CCCCCCCCC[N+](C)(C)CCCCCCC.O=P([O-])([O-])[O-]
InChIInChI=1S/3C18H40N.H3O4P/c3*1-5-7-9-11-12-14-16-18-19(3,4)17-15-13-10-8-6-2;1-5(2,3)4/h3*5-18H2,1-4H3;(H3,1,2,3,4)/q3*+1;/p-3
InChIKeyHKDWARLJXVXUHO-UHFFFAOYSA-K
MW906.54 g/mol
LogP14.53
Rot. Bonds42

About tris(heptyl-dimethyl-nonylazanium);phosphate

tris(heptyl-dimethyl-nonylazanium);phosphate (PubChem CID 175158605) has the molecular formula C54H120N3O4P and a molecular weight of 906.54 g/mol. Its IUPAC name is tris(heptyl-dimethyl-nonylazanium);phosphate.

Molecular Properties

Compound Nametris(heptyl-dimethyl-nonylazanium);phosphate
PubChem CID175158605
Molecular FormulaC54H120N3O4P
Molecular Weight906.54 g/mol
Exact Mass905.90
IUPAC Nametris(heptyl-dimethyl-nonylazanium);phosphate
SMILESCCCCCCCCC[N+](C)(C)CCCCCCC.CCCCCCCCC[N+](C)(C)CCCCCCC.CCCCCCCCC[N+](C)(C)CCCCCCC.O=P([O-])([O-])[O-]
InChIInChI=1S/3C18H40N.H3O4P/c3*1-5-7-9-11-12-14-16-18-19(3,4)17-15-13-10-8-6-2;1-5(2,3)4/h3*5-18H2,1-4H3;(H3,1,2,3,4)/q3*+1;/p-3
InChIKeyHKDWARLJXVXUHO-UHFFFAOYSA-K
XLogP14.53
TPSA86.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds42
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.54
LogP ≤ 514.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze tris(heptyl-dimethyl-nonylazanium);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

dimethyl(dioctadecyl)azanium phosphate
CID 22751703
dihydrogen phosphate;dodecyl-dimethyl-nonylazanium
CID 122481275
decyl-dimethyl-octylazanium;dihydrogen phosphate
CID 122481601
decyl-[5-[decyl(dimethyl)azaniumyl]pentyl]-dimethylazanium
CID 12958282
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-dimethyl-tetradecylazanium
CID 13075680
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 12958280
dodecyl-dimethyl-undecylazanium
CID 21491028
decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium
CID 12958288

Frequently Asked Questions

What is the IUPAC name of tris(heptyl-dimethyl-nonylazanium);phosphate?
The IUPAC name of tris(heptyl-dimethyl-nonylazanium);phosphate (CID 175158605) is tris(heptyl-dimethyl-nonylazanium);phosphate.
What is the SMILES notation for tris(heptyl-dimethyl-nonylazanium);phosphate?
The canonical SMILES for tris(heptyl-dimethyl-nonylazanium);phosphate is CCCCCCCCC[N+](C)(C)CCCCCCC.CCCCCCCCC[N+](C)(C)CCCCCCC.CCCCCCCCC[N+](C)(C)CCCCCCC.O=P([O-])([O-])[O-].
What is the InChIKey of tris(heptyl-dimethyl-nonylazanium);phosphate?
The InChIKey is HKDWARLJXVXUHO-UHFFFAOYSA-K. The full InChI is InChI=1S/3C18H40N.H3O4P/c3*1-5-7-9-11-12-14-16-18-19(3,4)17-15-13-10-8-6-2;1-5(2,3)4/h3*5-18H2,1-4H3;(H3,1,2,3,4)/q3*+1;/p-3.
What are the key properties of tris(heptyl-dimethyl-nonylazanium);phosphate?
tris(heptyl-dimethyl-nonylazanium);phosphate has a molecular weight of 906.54 g/mol, XLogP of 14.53, 42 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(heptyl-dimethyl-nonylazanium);phosphate is sourced from PubChem (CID 175158605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).