benzylazanium;phosphate

C21H30N3O4P — CID 142634534

IUPACbenzylazanium;phosphate
SMILESO=P([O-])([O-])[O-].[NH3+]Cc1ccccc1.[NH3+]Cc1ccccc1.[NH3+]Cc1ccccc1
InChIInChI=1S/3C7H9N.H3O4P/c3*8-6-7-4-2-1-3-5-7;1-5(2,3)4/h3*1-5H,6,8H2;(H3,1,2,3,4)
InChIKeyWIDQCNTVAUOVFH-UHFFFAOYSA-N
MW419.46 g/mol
LogP-1.54
Rot. Bonds3

About benzylazanium;phosphate

benzylazanium;phosphate (PubChem CID 142634534) has the molecular formula C21H30N3O4P and a molecular weight of 419.46 g/mol. Its IUPAC name is benzylazanium;phosphate.

Molecular Properties

Compound Namebenzylazanium;phosphate
PubChem CID142634534
Molecular FormulaC21H30N3O4P
Molecular Weight419.46 g/mol
Exact Mass419.20
IUPAC Namebenzylazanium;phosphate
SMILESO=P([O-])([O-])[O-].[NH3+]Cc1ccccc1.[NH3+]Cc1ccccc1.[NH3+]Cc1ccccc1
InChIInChI=1S/3C7H9N.H3O4P/c3*8-6-7-4-2-1-3-5-7;1-5(2,3)4/h3*1-5H,6,8H2;(H3,1,2,3,4)
InChIKeyWIDQCNTVAUOVFH-UHFFFAOYSA-N
XLogP-1.54
TPSA169.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 5-1.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Bis(1-amino-2-phenylethyl)phosphinic acid
CID 11833633
(E,1R)-N-diphenylphosphoryl-3-methyl-1-phenylhept-2-en-1-amine
CID 5461338
(1-Amino-2-phenylethyl)-(1-amino-3-phenylpropyl)phosphinic acid
CID 44425173
(2-(diphenylphosphino)phenyl)MethanaMine
CID 11119846
Benzyl[tert-butyl(phenyl)phosphoryl]amine
CID 833072
Bis[(benzylamino)methyl]phosphinic Acid
CID 791683
(1R)-N-diphenylphosphoryl-1-phenylethanamine
CID 10615740
N,N',N''-tribenzylphosphorothioic triamide
CID 305935
P,P-Diphenyl-N-(1-phenylethyl)phosphinic amide
CID 376265
AC1Mdmfl
CID 2839277
N,N'-Dibenzylphosphorodiamidic fluoride
CID 67618
N-Benzyldiphenylphosphinamide
CID 571487

Frequently Asked Questions

What is the IUPAC name of benzylazanium;phosphate?
The IUPAC name of benzylazanium;phosphate (CID 142634534) is benzylazanium;phosphate.
What is the SMILES notation for benzylazanium;phosphate?
The canonical SMILES for benzylazanium;phosphate is O=P([O-])([O-])[O-].[NH3+]Cc1ccccc1.[NH3+]Cc1ccccc1.[NH3+]Cc1ccccc1.
What is the InChIKey of benzylazanium;phosphate?
The InChIKey is WIDQCNTVAUOVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H9N.H3O4P/c3*8-6-7-4-2-1-3-5-7;1-5(2,3)4/h3*1-5H,6,8H2;(H3,1,2,3,4).
What are the key properties of benzylazanium;phosphate?
benzylazanium;phosphate has a molecular weight of 419.46 g/mol, XLogP of -1.54, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzylazanium;phosphate is sourced from PubChem (CID 142634534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).