carbamimidoyl(diphenyl)azanium nitrate

C13H14N4O3 — CID 14656

IUPACcarbamimidoyl(diphenyl)azanium nitrate
SMILESO=[N+]([O-])[O-].[H]/N=C(\N)[NH+](c1ccccc1)c1ccccc1
InChIInChI=1S/C13H13N3.NO3/c14-13(15)16(11-7-3-1-4-8-11)12-9-5-2-6-10-12;2-1(3)4/h1-10H,(H3,14,15);/q;-1/p+1
InChIKeyDTIZXNPTMCKQIJ-UHFFFAOYSA-O
MW274.28 g/mol
LogP1.19
Rot. Bonds2

About carbamimidoyl(diphenyl)azanium nitrate

carbamimidoyl(diphenyl)azanium nitrate (PubChem CID 14656) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is carbamimidoyl(diphenyl)azanium nitrate.

Molecular Properties

Compound Namecarbamimidoyl(diphenyl)azanium nitrate
PubChem CID14656
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Namecarbamimidoyl(diphenyl)azanium nitrate
SMILESO=[N+]([O-])[O-].[H]/N=C(\N)[NH+](c1ccccc1)c1ccccc1
InChIInChI=1S/C13H13N3.NO3/c14-13(15)16(11-7-3-1-4-8-11)12-9-5-2-6-10-12;2-1(3)4/h1-10H,(H3,14,15);/q;-1/p+1
InChIKeyDTIZXNPTMCKQIJ-UHFFFAOYSA-O
XLogP1.19
TPSA120.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carbamimidoyl(diphenyl)azanium nitrate?
The IUPAC name of carbamimidoyl(diphenyl)azanium nitrate (CID 14656) is carbamimidoyl(diphenyl)azanium nitrate.
What is the SMILES notation for carbamimidoyl(diphenyl)azanium nitrate?
The canonical SMILES for carbamimidoyl(diphenyl)azanium nitrate is O=[N+]([O-])[O-].[H]/N=C(\N)[NH+](c1ccccc1)c1ccccc1.
What is the InChIKey of carbamimidoyl(diphenyl)azanium nitrate?
The InChIKey is DTIZXNPTMCKQIJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H13N3.NO3/c14-13(15)16(11-7-3-1-4-8-11)12-9-5-2-6-10-12;2-1(3)4/h1-10H,(H3,14,15);/q;-1/p+1.
What are the key properties of carbamimidoyl(diphenyl)azanium nitrate?
carbamimidoyl(diphenyl)azanium nitrate has a molecular weight of 274.28 g/mol, XLogP of 1.19, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbamimidoyl(diphenyl)azanium nitrate is sourced from PubChem (CID 14656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).