benzhydryl(diaminomethylidene)azanium chloride

C14H16ClN3 — CID 135804025

IUPACbenzhydryl(diaminomethylidene)azanium chloride
SMILESNC(N)=[NH+]C(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C14H15N3.ClH/c15-14(16)17-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h1-10,13H,(H4,15,16,17);1H
InChIKeyMYZZBOMATIXZOZ-UHFFFAOYSA-N
MW261.76 g/mol
LogP-2.87
Rot. Bonds3

About benzhydryl(diaminomethylidene)azanium chloride

benzhydryl(diaminomethylidene)azanium chloride (PubChem CID 135804025) has the molecular formula C14H16ClN3 and a molecular weight of 261.76 g/mol. Its IUPAC name is benzhydryl(diaminomethylidene)azanium chloride.

Molecular Properties

Compound Namebenzhydryl(diaminomethylidene)azanium chloride
PubChem CID135804025
Molecular FormulaC14H16ClN3
Molecular Weight261.76 g/mol
Exact Mass261.10
IUPAC Namebenzhydryl(diaminomethylidene)azanium chloride
SMILESNC(N)=[NH+]C(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C14H15N3.ClH/c15-14(16)17-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h1-10,13H,(H4,15,16,17);1H
InChIKeyMYZZBOMATIXZOZ-UHFFFAOYSA-N
XLogP-2.87
TPSA66.01 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.76
LogP ≤ 5-2.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzhydryl(diaminomethylidene)azanium chloride?
The IUPAC name of benzhydryl(diaminomethylidene)azanium chloride (CID 135804025) is benzhydryl(diaminomethylidene)azanium chloride.
What is the SMILES notation for benzhydryl(diaminomethylidene)azanium chloride?
The canonical SMILES for benzhydryl(diaminomethylidene)azanium chloride is NC(N)=[NH+]C(c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of benzhydryl(diaminomethylidene)azanium chloride?
The InChIKey is MYZZBOMATIXZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3.ClH/c15-14(16)17-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;/h1-10,13H,(H4,15,16,17);1H.
What are the key properties of benzhydryl(diaminomethylidene)azanium chloride?
benzhydryl(diaminomethylidene)azanium chloride has a molecular weight of 261.76 g/mol, XLogP of -2.87, 3 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl(diaminomethylidene)azanium chloride is sourced from PubChem (CID 135804025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).