diaminomethylidene(dodecyl)azanium bromide

C13H30BrN3 — CID 135552046

IUPACdiaminomethylidene(dodecyl)azanium bromide
SMILESCCCCCCCCCCCC[NH+]=C(N)N.[Br-]
InChIInChI=1S/C13H29N3.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15;/h2-12H2,1H3,(H4,14,15,16);1H
InChIKeyAYOXNTYGZBAMNX-UHFFFAOYSA-N
MW308.31 g/mol
LogP-1.73
Rot. Bonds11

About diaminomethylidene(dodecyl)azanium bromide

diaminomethylidene(dodecyl)azanium bromide (PubChem CID 135552046) has the molecular formula C13H30BrN3 and a molecular weight of 308.31 g/mol. Its IUPAC name is diaminomethylidene(dodecyl)azanium bromide.

Molecular Properties

Compound Namediaminomethylidene(dodecyl)azanium bromide
PubChem CID135552046
Molecular FormulaC13H30BrN3
Molecular Weight308.31 g/mol
Exact Mass307.16
IUPAC Namediaminomethylidene(dodecyl)azanium bromide
SMILESCCCCCCCCCCCC[NH+]=C(N)N.[Br-]
InChIInChI=1S/C13H29N3.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15;/h2-12H2,1H3,(H4,14,15,16);1H
InChIKeyAYOXNTYGZBAMNX-UHFFFAOYSA-N
XLogP-1.73
TPSA66.01 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.31
LogP ≤ 5-1.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 diaminomethylidene(dodecyl)azanium bromide?
The IUPAC name of diaminomethylidene(dodecyl)azanium bromide (CID 135552046) is diaminomethylidene(dodecyl)azanium bromide.
What is the SMILES notation for diaminomethylidene(dodecyl)azanium bromide?
The canonical SMILES for diaminomethylidene(dodecyl)azanium bromide is CCCCCCCCCCCC[NH+]=C(N)N.[Br-].
What is the InChIKey of diaminomethylidene(dodecyl)azanium bromide?
The InChIKey is AYOXNTYGZBAMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15;/h2-12H2,1H3,(H4,14,15,16);1H.
What are the key properties of diaminomethylidene(dodecyl)azanium bromide?
diaminomethylidene(dodecyl)azanium bromide has a molecular weight of 308.31 g/mol, XLogP of -1.73, 11 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene(dodecyl)azanium bromide is sourced from PubChem (CID 135552046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).