(2-hydroxy-3,5-dinitrophenyl)-oxo-[tributyl(tetradecyl)-λ5-phosphanyl]oxyazanium

C32H59N3O7P+ — CID 141404199

IUPAC(2-hydroxy-3,5-dinitrophenyl)-oxo-[tributyl(tetradecyl)-λ5-phosphanyl]oxyazanium
SMILESCCCCCCCCCCCCCCP(CCCC)(CCCC)(CCCC)O[N+](=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIInChI=1S/C32H58N3O7P/c1-5-9-13-14-15-16-17-18-19-20-21-22-26-43(23-10-6-2,24-11-7-3,25-12-8-4)42-35(41)31-28-29(33(37)38)27-30(32(31)36)34(39)40/h27-28H,5-26H2,1-4H3/p+1
InChIKeyDDYPVEAGQXPRIU-UHFFFAOYSA-O
MW628.81 g/mol
LogP11.12
Rot. Bonds27

About (2-hydroxy-3,5-dinitrophenyl)-oxo-[tributyl(tetradecyl)-λ5-phosphanyl]oxyazanium

(2-hydroxy-3,5-dinitrophenyl)-oxo-[tributyl(tetradecyl)-λ5-phosphanyl]oxyazanium (PubChem CID 141404199) has the molecular formula C32H59N3O7P+ and a molecular weight of 628.81 g/mol. Its IUPAC name is (2-hydroxy-3,5-dinitrophenyl)-oxo-[tributyl(tetradecyl)-λ5-phosphanyl]oxyazanium.

Molecular Properties

Compound Name(2-hydroxy-3,5-dinitrophenyl)-oxo-[tributyl(tetradecyl)-λ5-phosphanyl]oxyazanium
PubChem CID141404199
Molecular FormulaC32H59N3O7P+
Molecular Weight628.81 g/mol
Exact Mass628.41
IUPAC Name(2-hydroxy-3,5-dinitrophenyl)-oxo-[tributyl(tetradecyl)-λ5-phosphanyl]oxyazanium
SMILESCCCCCCCCCCCCCCP(CCCC)(CCCC)(CCCC)O[N+](=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChIInChI=1S/C32H58N3O7P/c1-5-9-13-14-15-16-17-18-19-20-21-22-26-43(23-10-6-2,24-11-7-3,25-12-8-4)42-35(41)31-28-29(33(37)38)27-30(32(31)36)34(39)40/h27-28H,5-26H2,1-4H3/p+1
InChIKeyDDYPVEAGQXPRIU-UHFFFAOYSA-O
XLogP11.12
TPSA135.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.81
LogP ≤ 511.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

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CID 88714512
2-hydroxy-3,5-dinitro-N-octadecylbenzamide
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CID 88826081
thorium;2,4,6-trinitrophenol
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manganese;bis(2,4,6-trinitrophenol)
CID 131879151
titanium;tetrakis(2,4,6-trinitrophenol)
CID 175054734
titanium;2,4,6-trinitrophenol
CID 175328132
CID 87277719
CID 87277719
2-butoxy-1,3,5-trinitrobenzene
CID 13463049
alumane;2,4,6-trinitrophenol;hydrate
CID 173341136
barium(2+);hydride;2,4,6-trinitrophenol
CID 173341172
bis[[(2-hydroxy-3,5-dinitrophenyl)-oxoazaniumyl]oxy]bismuthanyloxy-(4-hydroxy-3,5-dinitrophenyl)-oxoazanium
CID 137234587

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3,5-dinitrophenyl)-oxo-[tributyl(tetradecyl)-λ5-phosphanyl]oxyazanium?
The IUPAC name of (2-hydroxy-3,5-dinitrophenyl)-oxo-[tributyl(tetradecyl)-λ5-phosphanyl]oxyazanium (CID 141404199) is (2-hydroxy-3,5-dinitrophenyl)-oxo-[tributyl(tetradecyl)-λ5-phosphanyl]oxyazanium.
What is the SMILES notation for (2-hydroxy-3,5-dinitrophenyl)-oxo-[tributyl(tetradecyl)-λ5-phosphanyl]oxyazanium?
The canonical SMILES for (2-hydroxy-3,5-dinitrophenyl)-oxo-[tributyl(tetradecyl)-λ5-phosphanyl]oxyazanium is CCCCCCCCCCCCCCP(CCCC)(CCCC)(CCCC)O[N+](=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O.
What is the InChIKey of (2-hydroxy-3,5-dinitrophenyl)-oxo-[tributyl(tetradecyl)-λ5-phosphanyl]oxyazanium?
The InChIKey is DDYPVEAGQXPRIU-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H58N3O7P/c1-5-9-13-14-15-16-17-18-19-20-21-22-26-43(23-10-6-2,24-11-7-3,25-12-8-4)42-35(41)31-28-29(33(37)38)27-30(32(31)36)34(39)40/h27-28H,5-26H2,1-4H3/p+1.
What are the key properties of (2-hydroxy-3,5-dinitrophenyl)-oxo-[tributyl(tetradecyl)-λ5-phosphanyl]oxyazanium?
(2-hydroxy-3,5-dinitrophenyl)-oxo-[tributyl(tetradecyl)-λ5-phosphanyl]oxyazanium has a molecular weight of 628.81 g/mol, XLogP of 11.12, 27 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3,5-dinitrophenyl)-oxo-[tributyl(tetradecyl)-λ5-phosphanyl]oxyazanium is sourced from PubChem (CID 141404199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).