guanidine;tris(4-methylphenyl) phosphate

C22H26N3O4P — CID 174666198

IUPACguanidine;tris(4-methylphenyl) phosphate
SMILESCc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1.[H]N=C(N)N
InChIInChI=1S/C21H21O4P.CH5N3/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21;2-1(3)4/h4-15H,1-3H3;(H5,2,3,4)
InChIKeyVOXKBSKGRIGTML-UHFFFAOYSA-N
MW427.44 g/mol
LogP5.10
Rot. Bonds6

About guanidine;tris(4-methylphenyl) phosphate

guanidine;tris(4-methylphenyl) phosphate (PubChem CID 174666198) has the molecular formula C22H26N3O4P and a molecular weight of 427.44 g/mol. Its IUPAC name is guanidine;tris(4-methylphenyl) phosphate.

Molecular Properties

Compound Nameguanidine;tris(4-methylphenyl) phosphate
PubChem CID174666198
Molecular FormulaC22H26N3O4P
Molecular Weight427.44 g/mol
Exact Mass427.17
IUPAC Nameguanidine;tris(4-methylphenyl) phosphate
SMILESCc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1.[H]N=C(N)N
InChIInChI=1S/C21H21O4P.CH5N3/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21;2-1(3)4/h4-15H,1-3H3;(H5,2,3,4)
InChIKeyVOXKBSKGRIGTML-UHFFFAOYSA-N
XLogP5.10
TPSA120.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.44
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

CID 67928069
CID 67928069
alumane;tris(4-methylphenyl) phosphate
CID 174515145
propan-2-one;tris(4-methylphenyl) phosphate
CID 174813500
potassium;tris(4-methylphenyl) phosphate;hydroxide
CID 174496858
isocyanic acid;tris(4-methylphenyl) phosphate
CID 174832408
magnesium;hydride;tris(4-methylphenyl) phosphate;hydrate
CID 174887433
bromosilver;tris(4-methylphenyl) phosphate
CID 160750734
phosphane;toluene;tris(4-methylphenyl) phosphate
CID 174780214
prop-1-ene;tris(4-methylphenyl) phosphate
CID 174447332
2-aminoacetamide;(4-methylphenyl) dihydrogen phosphate
CID 165116957
anthracene-9,10-dione;tris(4-methylphenyl) phosphate
CID 175314566
8-bis(4-methylphenoxy)phosphoryloxyoctyl bis(4-methylphenyl) phosphate
CID 118862448

Frequently Asked Questions

What is the IUPAC name of guanidine;tris(4-methylphenyl) phosphate?
The IUPAC name of guanidine;tris(4-methylphenyl) phosphate (CID 174666198) is guanidine;tris(4-methylphenyl) phosphate.
What is the SMILES notation for guanidine;tris(4-methylphenyl) phosphate?
The canonical SMILES for guanidine;tris(4-methylphenyl) phosphate is Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1.[H]N=C(N)N.
What is the InChIKey of guanidine;tris(4-methylphenyl) phosphate?
The InChIKey is VOXKBSKGRIGTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21O4P.CH5N3/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21;2-1(3)4/h4-15H,1-3H3;(H5,2,3,4).
What are the key properties of guanidine;tris(4-methylphenyl) phosphate?
guanidine;tris(4-methylphenyl) phosphate has a molecular weight of 427.44 g/mol, XLogP of 5.10, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for guanidine;tris(4-methylphenyl) phosphate is sourced from PubChem (CID 174666198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).