azanium (4-tert-butylphenyl) [4-(2-methylbutan-2-yl)phenyl] phosphate

C21H32NO4P — CID 3020874

IUPACazanium (4-tert-butylphenyl) [4-(2-methylbutan-2-yl)phenyl] phosphate
SMILESCCC(C)(C)c1ccc(OP(=O)([O-])Oc2ccc(C(C)(C)C)cc2)cc1.[NH4+]
InChIInChI=1S/C21H29O4P.H3N/c1-7-21(5,6)17-10-14-19(15-11-17)25-26(22,23)24-18-12-8-16(9-13-18)20(2,3)4;/h8-15H,7H2,1-6H3,(H,22,23);1H3
InChIKeyXXQVAIZNXFCTMK-UHFFFAOYSA-N
MW393.46 g/mol
LogP5.97
Rot. Bonds6

About azanium (4-tert-butylphenyl) [4-(2-methylbutan-2-yl)phenyl] phosphate

azanium (4-tert-butylphenyl) [4-(2-methylbutan-2-yl)phenyl] phosphate (PubChem CID 3020874) has the molecular formula C21H32NO4P and a molecular weight of 393.46 g/mol. Its IUPAC name is azanium (4-tert-butylphenyl) [4-(2-methylbutan-2-yl)phenyl] phosphate.

Molecular Properties

Compound Nameazanium (4-tert-butylphenyl) [4-(2-methylbutan-2-yl)phenyl] phosphate
PubChem CID3020874
Molecular FormulaC21H32NO4P
Molecular Weight393.46 g/mol
Exact Mass393.21
IUPAC Nameazanium (4-tert-butylphenyl) [4-(2-methylbutan-2-yl)phenyl] phosphate
SMILESCCC(C)(C)c1ccc(OP(=O)([O-])Oc2ccc(C(C)(C)C)cc2)cc1.[NH4+]
InChIInChI=1S/C21H29O4P.H3N/c1-7-21(5,6)17-10-14-19(15-11-17)25-26(22,23)24-18-12-8-16(9-13-18)20(2,3)4;/h8-15H,7H2,1-6H3,(H,22,23);1H3
InChIKeyXXQVAIZNXFCTMK-UHFFFAOYSA-N
XLogP5.97
TPSA95.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.46
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butylphenoxy)-methylphosphinate
CID 2313159
1-tert-butyl-4-[chloro(methyl)phosphoryl]oxybenzene
CID 71670386
1-(2-methylbutan-2-yl)-4-methylsulfanyloxybenzene
CID 143233816
(4-tert-butylphenyl) dichloro phosphate
CID 141025972
sodium;bis(4-tert-butylphenyl) hydrogen phosphate;hydride
CID 174748805
1-(2-methylbutan-2-yl)-4-phenoxybenzene
CID 67473143
[4-(2-methylbutan-2-yl)phenyl] cyanate
CID 174165723
3-[4-(2-methylbutan-2-yl)phenoxy]pentan-3-ylphosphane
CID 167255011
4-tert-butyl-N-[4-[[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]carbamoyl]phenyl]benzamide
CID 17093395
tris[4-(2-methylbutan-2-yl)phenyl]phosphane
CID 12900990
bis(4-tert-butylphenoxy)-ethoxy-sulfanylidene-λ5-phosphane
CID 11327235
2-[[2-[4-(2-methylbutan-2-yl)phenoxy]acetyl]amino]acetate
CID 9157092

Frequently Asked Questions

What is the IUPAC name of azanium (4-tert-butylphenyl) [4-(2-methylbutan-2-yl)phenyl] phosphate?
The IUPAC name of azanium (4-tert-butylphenyl) [4-(2-methylbutan-2-yl)phenyl] phosphate (CID 3020874) is azanium (4-tert-butylphenyl) [4-(2-methylbutan-2-yl)phenyl] phosphate.
What is the SMILES notation for azanium (4-tert-butylphenyl) [4-(2-methylbutan-2-yl)phenyl] phosphate?
The canonical SMILES for azanium (4-tert-butylphenyl) [4-(2-methylbutan-2-yl)phenyl] phosphate is CCC(C)(C)c1ccc(OP(=O)([O-])Oc2ccc(C(C)(C)C)cc2)cc1.[NH4+].
What is the InChIKey of azanium (4-tert-butylphenyl) [4-(2-methylbutan-2-yl)phenyl] phosphate?
The InChIKey is XXQVAIZNXFCTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29O4P.H3N/c1-7-21(5,6)17-10-14-19(15-11-17)25-26(22,23)24-18-12-8-16(9-13-18)20(2,3)4;/h8-15H,7H2,1-6H3,(H,22,23);1H3.
What are the key properties of azanium (4-tert-butylphenyl) [4-(2-methylbutan-2-yl)phenyl] phosphate?
azanium (4-tert-butylphenyl) [4-(2-methylbutan-2-yl)phenyl] phosphate has a molecular weight of 393.46 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium (4-tert-butylphenyl) [4-(2-methylbutan-2-yl)phenyl] phosphate is sourced from PubChem (CID 3020874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).