dibenzyl hydrogen phosphate;dibenzyl phosphate;bis(tetramethylazanium);hydroxide

C36H54N2O9P2 — CID 160798114

IUPACdibenzyl hydrogen phosphate;dibenzyl phosphate;bis(tetramethylazanium);hydroxide
SMILESC[N+](C)(C)C.C[N+](C)(C)C.O=P(O)(OCc1ccccc1)OCc1ccccc1.O=P([O-])(OCc1ccccc1)OCc1ccccc1.[OH-]
InChIInChI=1S/2C14H15O4P.2C4H12N.H2O/c2*15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14;2*1-5(2,3)4;/h2*1-10H,11-12H2,(H,15,16);2*1-4H3;1H2/q;;2*+1;/p-2
InChIKeyMNAQJOUBXIYQMS-UHFFFAOYSA-L
MW720.78 g/mol
LogP6.88
Rot. Bonds12

About dibenzyl hydrogen phosphate;dibenzyl phosphate;bis(tetramethylazanium);hydroxide

dibenzyl hydrogen phosphate;dibenzyl phosphate;bis(tetramethylazanium);hydroxide (PubChem CID 160798114) has the molecular formula C36H54N2O9P2 and a molecular weight of 720.78 g/mol. Its IUPAC name is dibenzyl hydrogen phosphate;dibenzyl phosphate;bis(tetramethylazanium);hydroxide.

Molecular Properties

Compound Namedibenzyl hydrogen phosphate;dibenzyl phosphate;bis(tetramethylazanium);hydroxide
PubChem CID160798114
Molecular FormulaC36H54N2O9P2
Molecular Weight720.78 g/mol
Exact Mass720.33
IUPAC Namedibenzyl hydrogen phosphate;dibenzyl phosphate;bis(tetramethylazanium);hydroxide
SMILESC[N+](C)(C)C.C[N+](C)(C)C.O=P(O)(OCc1ccccc1)OCc1ccccc1.O=P([O-])(OCc1ccccc1)OCc1ccccc1.[OH-]
InChIInChI=1S/2C14H15O4P.2C4H12N.H2O/c2*15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14;2*1-5(2,3)4;/h2*1-10H,11-12H2,(H,15,16);2*1-4H3;1H2/q;;2*+1;/p-2
InChIKeyMNAQJOUBXIYQMS-UHFFFAOYSA-L
XLogP6.88
TPSA144.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.78
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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2-phenylethyl(phenylmethoxy)phosphinic acid
CID 54325821
trisodium;bis(phenylmethoxy)phosphorylmethyl-dioxido-oxo-λ5-phosphane
CID 162188865
benzyl 7-methyloctyl hydrogen phosphate
CID 19374043
benzyl butyl hydrogen phosphate;phthalic acid
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benzyl dihydrogen phosphate;ethoxyethane
CID 67119526
chloro(iodo)methane;dibenzyl chloromethyl phosphate;dibenzyl hydrogen phosphate;silver
CID 158261759
1-bis(phenylmethoxy)phosphorylethanone
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Frequently Asked Questions

What is the IUPAC name of dibenzyl hydrogen phosphate;dibenzyl phosphate;bis(tetramethylazanium);hydroxide?
The IUPAC name of dibenzyl hydrogen phosphate;dibenzyl phosphate;bis(tetramethylazanium);hydroxide (CID 160798114) is dibenzyl hydrogen phosphate;dibenzyl phosphate;bis(tetramethylazanium);hydroxide.
What is the SMILES notation for dibenzyl hydrogen phosphate;dibenzyl phosphate;bis(tetramethylazanium);hydroxide?
The canonical SMILES for dibenzyl hydrogen phosphate;dibenzyl phosphate;bis(tetramethylazanium);hydroxide is C[N+](C)(C)C.C[N+](C)(C)C.O=P(O)(OCc1ccccc1)OCc1ccccc1.O=P([O-])(OCc1ccccc1)OCc1ccccc1.[OH-].
What is the InChIKey of dibenzyl hydrogen phosphate;dibenzyl phosphate;bis(tetramethylazanium);hydroxide?
The InChIKey is MNAQJOUBXIYQMS-UHFFFAOYSA-L. The full InChI is InChI=1S/2C14H15O4P.2C4H12N.H2O/c2*15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14;2*1-5(2,3)4;/h2*1-10H,11-12H2,(H,15,16);2*1-4H3;1H2/q;;2*+1;/p-2.
What are the key properties of dibenzyl hydrogen phosphate;dibenzyl phosphate;bis(tetramethylazanium);hydroxide?
dibenzyl hydrogen phosphate;dibenzyl phosphate;bis(tetramethylazanium);hydroxide has a molecular weight of 720.78 g/mol, XLogP of 6.88, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl hydrogen phosphate;dibenzyl phosphate;bis(tetramethylazanium);hydroxide is sourced from PubChem (CID 160798114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).