benzaldehyde;bis(diiminoazanium);hydrobromide

C14H17BrN6O2+2 — CID 175371128

IUPACbenzaldehyde;bis(diiminoazanium);hydrobromide
SMILESBr.N=[N+]=N.N=[N+]=N.O=Cc1ccccc1.O=Cc1ccccc1
InChIInChI=1S/2C7H6O.BrH.2H2N3/c2*8-6-7-4-2-1-3-5-7;;2*1-3-2/h2*1-6H;1H;2*1-2H/q;;;2*+1
InChIKeyUWLVMEUDAPXLGU-UHFFFAOYSA-N
MW381.23 g/mol
LogP3.81
Rot. Bonds2

About benzaldehyde;bis(diiminoazanium);hydrobromide

benzaldehyde;bis(diiminoazanium);hydrobromide (PubChem CID 175371128) has the molecular formula C14H17BrN6O2+2 and a molecular weight of 381.23 g/mol. Its IUPAC name is benzaldehyde;bis(diiminoazanium);hydrobromide.

Molecular Properties

Compound Namebenzaldehyde;bis(diiminoazanium);hydrobromide
PubChem CID175371128
Molecular FormulaC14H17BrN6O2+2
Molecular Weight381.23 g/mol
Exact Mass380.06
IUPAC Namebenzaldehyde;bis(diiminoazanium);hydrobromide
SMILESBr.N=[N+]=N.N=[N+]=N.O=Cc1ccccc1.O=Cc1ccccc1
InChIInChI=1S/2C7H6O.BrH.2H2N3/c2*8-6-7-4-2-1-3-5-7;;2*1-3-2/h2*1-6H;1H;2*1-2H/q;;;2*+1
InChIKeyUWLVMEUDAPXLGU-UHFFFAOYSA-N
XLogP3.81
TPSA157.74 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 53.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzaldehyde;bis(diiminoazanium);hydrobromide?
The IUPAC name of benzaldehyde;bis(diiminoazanium);hydrobromide (CID 175371128) is benzaldehyde;bis(diiminoazanium);hydrobromide.
What is the SMILES notation for benzaldehyde;bis(diiminoazanium);hydrobromide?
The canonical SMILES for benzaldehyde;bis(diiminoazanium);hydrobromide is Br.N=[N+]=N.N=[N+]=N.O=Cc1ccccc1.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;bis(diiminoazanium);hydrobromide?
The InChIKey is UWLVMEUDAPXLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6O.BrH.2H2N3/c2*8-6-7-4-2-1-3-5-7;;2*1-3-2/h2*1-6H;1H;2*1-2H/q;;;2*+1.
What are the key properties of benzaldehyde;bis(diiminoazanium);hydrobromide?
benzaldehyde;bis(diiminoazanium);hydrobromide has a molecular weight of 381.23 g/mol, XLogP of 3.81, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;bis(diiminoazanium);hydrobromide is sourced from PubChem (CID 175371128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).