hexadecyl(trihexyl)phosphanium;trinitromethane

C35H73N3O6P+ — CID 175421700

IUPAChexadecyl(trihexyl)phosphanium;trinitromethane
SMILESCCCCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C34H72P.CHN3O6/c1-5-9-13-17-18-19-20-21-22-23-24-25-26-30-34-35(31-27-14-10-6-2,32-28-15-11-7-3)33-29-16-12-8-4;5-2(6)1(3(7)8)4(9)10/h5-34H2,1-4H3;1H/q+1;
InChIKeyCYEGADYSVSZHBU-UHFFFAOYSA-N
MW662.96 g/mol
LogP12.33
Rot. Bonds33

About hexadecyl(trihexyl)phosphanium;trinitromethane

hexadecyl(trihexyl)phosphanium;trinitromethane (PubChem CID 175421700) has the molecular formula C35H73N3O6P+ and a molecular weight of 662.96 g/mol. Its IUPAC name is hexadecyl(trihexyl)phosphanium;trinitromethane.

Molecular Properties

Compound Namehexadecyl(trihexyl)phosphanium;trinitromethane
PubChem CID175421700
Molecular FormulaC35H73N3O6P+
Molecular Weight662.96 g/mol
Exact Mass662.52
IUPAC Namehexadecyl(trihexyl)phosphanium;trinitromethane
SMILESCCCCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C34H72P.CHN3O6/c1-5-9-13-17-18-19-20-21-22-23-24-25-26-30-34-35(31-27-14-10-6-2,32-28-15-11-7-3)33-29-16-12-8-4;5-2(6)1(3(7)8)4(9)10/h5-34H2,1-4H3;1H/q+1;
InChIKeyCYEGADYSVSZHBU-UHFFFAOYSA-N
XLogP12.33
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.96
LogP ≤ 512.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tri(heptadecyl)-pentadecylphosphanium
CID 87810198
heptyl-tri(undecyl)phosphanium
CID 87895668
tri(nonadecyl)-undecylphosphanium
CID 87808807
heptyl-tri(tetradecyl)phosphanium
CID 87807444
tri(nonyl)-octylphosphanium
CID 87811687
dodecyl-tri(tetradecyl)phosphanium
CID 87807387
dihexyl(dioctyl)phosphanium
CID 87323731
trihexyl-[12-[hexyl(dioctyl)phosphaniumyl]dodecyl]phosphanium
CID 158334391
tridodecyl(heptyl)phosphanium
CID 87810947
trioctyl(undecyl)phosphanium
CID 87776674
tripentyl(tridecyl)phosphanium
CID 87194414
nonyl-tri(pentadecyl)phosphanium
CID 87807671

Frequently Asked Questions

What is the IUPAC name of hexadecyl(trihexyl)phosphanium;trinitromethane?
The IUPAC name of hexadecyl(trihexyl)phosphanium;trinitromethane (CID 175421700) is hexadecyl(trihexyl)phosphanium;trinitromethane.
What is the SMILES notation for hexadecyl(trihexyl)phosphanium;trinitromethane?
The canonical SMILES for hexadecyl(trihexyl)phosphanium;trinitromethane is CCCCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.O=[N+]([O-])C([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of hexadecyl(trihexyl)phosphanium;trinitromethane?
The InChIKey is CYEGADYSVSZHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H72P.CHN3O6/c1-5-9-13-17-18-19-20-21-22-23-24-25-26-30-34-35(31-27-14-10-6-2,32-28-15-11-7-3)33-29-16-12-8-4;5-2(6)1(3(7)8)4(9)10/h5-34H2,1-4H3;1H/q+1;.
What are the key properties of hexadecyl(trihexyl)phosphanium;trinitromethane?
hexadecyl(trihexyl)phosphanium;trinitromethane has a molecular weight of 662.96 g/mol, XLogP of 12.33, 33 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl(trihexyl)phosphanium;trinitromethane is sourced from PubChem (CID 175421700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).