[N'-(4-bromophenyl)carbamimidoyl]-(diaminomethylidene)azanium chloride

C8H11BrClN5 — CID 10493902

IUPAC[N'-(4-bromophenyl)carbamimidoyl]-(diaminomethylidene)azanium chloride
SMILESNC(N)=[NH+]/C(N)=N/c1ccc(Br)cc1.[Cl-]
InChIInChI=1S/C8H10BrN5.ClH/c9-5-1-3-6(4-2-5)13-8(12)14-7(10)11;/h1-4H,(H6,10,11,12,13,14);1H
InChIKeyZJYQMWQDOBAABA-UHFFFAOYSA-N
MW292.57 g/mol
LogP-4.25
Rot. Bonds1

About [N'-(4-bromophenyl)carbamimidoyl]-(diaminomethylidene)azanium chloride

[N'-(4-bromophenyl)carbamimidoyl]-(diaminomethylidene)azanium chloride (PubChem CID 10493902) has the molecular formula C8H11BrClN5 and a molecular weight of 292.57 g/mol. Its IUPAC name is [N'-(4-bromophenyl)carbamimidoyl]-(diaminomethylidene)azanium chloride.

Molecular Properties

Compound Name[N'-(4-bromophenyl)carbamimidoyl]-(diaminomethylidene)azanium chloride
PubChem CID10493902
Molecular FormulaC8H11BrClN5
Molecular Weight292.57 g/mol
Exact Mass290.99
IUPAC Name[N'-(4-bromophenyl)carbamimidoyl]-(diaminomethylidene)azanium chloride
SMILESNC(N)=[NH+]/C(N)=N/c1ccc(Br)cc1.[Cl-]
InChIInChI=1S/C8H10BrN5.ClH/c9-5-1-3-6(4-2-5)13-8(12)14-7(10)11;/h1-4H,(H6,10,11,12,13,14);1H
InChIKeyZJYQMWQDOBAABA-UHFFFAOYSA-N
XLogP-4.25
TPSA104.39 Ų
H-Bond Donors4
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.57
LogP ≤ 5-4.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 101

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 [N'-(4-bromophenyl)carbamimidoyl]-(diaminomethylidene)azanium chloride?
The IUPAC name of [N'-(4-bromophenyl)carbamimidoyl]-(diaminomethylidene)azanium chloride (CID 10493902) is [N'-(4-bromophenyl)carbamimidoyl]-(diaminomethylidene)azanium chloride.
What is the SMILES notation for [N'-(4-bromophenyl)carbamimidoyl]-(diaminomethylidene)azanium chloride?
The canonical SMILES for [N'-(4-bromophenyl)carbamimidoyl]-(diaminomethylidene)azanium chloride is NC(N)=[NH+]/C(N)=N/c1ccc(Br)cc1.[Cl-].
What is the InChIKey of [N'-(4-bromophenyl)carbamimidoyl]-(diaminomethylidene)azanium chloride?
The InChIKey is ZJYQMWQDOBAABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN5.ClH/c9-5-1-3-6(4-2-5)13-8(12)14-7(10)11;/h1-4H,(H6,10,11,12,13,14);1H.
What are the key properties of [N'-(4-bromophenyl)carbamimidoyl]-(diaminomethylidene)azanium chloride?
[N'-(4-bromophenyl)carbamimidoyl]-(diaminomethylidene)azanium chloride has a molecular weight of 292.57 g/mol, XLogP of -4.25, 1 rotatable bonds, 4 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [N'-(4-bromophenyl)carbamimidoyl]-(diaminomethylidene)azanium chloride is sourced from PubChem (CID 10493902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).