diiminoazanium;diphenyl hydrogen phosphate;toluene

C19H21N3O4P+ — CID 174944323

IUPACdiiminoazanium;diphenyl hydrogen phosphate;toluene
SMILESCc1ccccc1.N=[N+]=N.O=P(O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C12H11O4P.C7H8.H2N3/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;1-7-5-3-2-4-6-7;1-3-2/h1-10H,(H,13,14);2-6H,1H3;1-2H/q;;+1
InChIKeyUODBLMQNIZOQQQ-UHFFFAOYSA-N
MW386.37 g/mol
LogP5.36
Rot. Bonds4

About diiminoazanium;diphenyl hydrogen phosphate;toluene

diiminoazanium;diphenyl hydrogen phosphate;toluene (PubChem CID 174944323) has the molecular formula C19H21N3O4P+ and a molecular weight of 386.37 g/mol. Its IUPAC name is diiminoazanium;diphenyl hydrogen phosphate;toluene.

Molecular Properties

Compound Namediiminoazanium;diphenyl hydrogen phosphate;toluene
PubChem CID174944323
Molecular FormulaC19H21N3O4P+
Molecular Weight386.37 g/mol
Exact Mass386.13
IUPAC Namediiminoazanium;diphenyl hydrogen phosphate;toluene
SMILESCc1ccccc1.N=[N+]=N.O=P(O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C12H11O4P.C7H8.H2N3/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;1-7-5-3-2-4-6-7;1-3-2/h1-10H,(H,13,14);2-6H,1H3;1-2H/q;;+1
InChIKeyUODBLMQNIZOQQQ-UHFFFAOYSA-N
XLogP5.36
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.37
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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CID 21115845
tris(diphenyl hydrogen phosphate);phosphane
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chloroform;diphenyl hydrogen phosphate
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[4-(2-methylphenyl)phenyl] phenyl hydrogen phosphate
CID 140973737
azane;bis(3-methylphenyl) hydrogen phosphate
CID 2843505
dichloromethane;diphenyl hydrogen phosphate;hydrochloride
CID 174445960
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hydroxy phenyl hydrogen phosphate
CID 19103302
diphenyl hydrogen phosphate;N-phenylaniline
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4-[hydroxy-(4-methylphenoxy)phosphoryl]oxybenzoic acid
CID 71331221

Frequently Asked Questions

What is the IUPAC name of diiminoazanium;diphenyl hydrogen phosphate;toluene?
The IUPAC name of diiminoazanium;diphenyl hydrogen phosphate;toluene (CID 174944323) is diiminoazanium;diphenyl hydrogen phosphate;toluene.
What is the SMILES notation for diiminoazanium;diphenyl hydrogen phosphate;toluene?
The canonical SMILES for diiminoazanium;diphenyl hydrogen phosphate;toluene is Cc1ccccc1.N=[N+]=N.O=P(O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of diiminoazanium;diphenyl hydrogen phosphate;toluene?
The InChIKey is UODBLMQNIZOQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11O4P.C7H8.H2N3/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12;1-7-5-3-2-4-6-7;1-3-2/h1-10H,(H,13,14);2-6H,1H3;1-2H/q;;+1.
What are the key properties of diiminoazanium;diphenyl hydrogen phosphate;toluene?
diiminoazanium;diphenyl hydrogen phosphate;toluene has a molecular weight of 386.37 g/mol, XLogP of 5.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diiminoazanium;diphenyl hydrogen phosphate;toluene is sourced from PubChem (CID 174944323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).