cyclobutyl(diaminomethylidene)azanium chloride

C5H12ClN3 — CID 157305461

IUPACcyclobutyl(diaminomethylidene)azanium chloride
SMILESNC(N)=[NH+]C1CCC1.[Cl-]
InChIInChI=1S/C5H11N3.ClH/c6-5(7)8-4-2-1-3-4;/h4H,1-3H2,(H4,6,7,8);1H
InChIKeyRVUCFAQMHDXALD-UHFFFAOYSA-N
MW149.62 g/mol
LogP-5.10
Rot. Bonds1

About cyclobutyl(diaminomethylidene)azanium chloride

cyclobutyl(diaminomethylidene)azanium chloride (PubChem CID 157305461) has the molecular formula C5H12ClN3 and a molecular weight of 149.62 g/mol. Its IUPAC name is cyclobutyl(diaminomethylidene)azanium chloride.

Molecular Properties

Compound Namecyclobutyl(diaminomethylidene)azanium chloride
PubChem CID157305461
Molecular FormulaC5H12ClN3
Molecular Weight149.62 g/mol
Exact Mass149.07
IUPAC Namecyclobutyl(diaminomethylidene)azanium chloride
SMILESNC(N)=[NH+]C1CCC1.[Cl-]
InChIInChI=1S/C5H11N3.ClH/c6-5(7)8-4-2-1-3-4;/h4H,1-3H2,(H4,6,7,8);1H
InChIKeyRVUCFAQMHDXALD-UHFFFAOYSA-N
XLogP-5.10
TPSA66.01 Ų
H-Bond Donors3
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.62
LogP ≤ 5-5.10
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 cyclobutyl(diaminomethylidene)azanium chloride?
The IUPAC name of cyclobutyl(diaminomethylidene)azanium chloride (CID 157305461) is cyclobutyl(diaminomethylidene)azanium chloride.
What is the SMILES notation for cyclobutyl(diaminomethylidene)azanium chloride?
The canonical SMILES for cyclobutyl(diaminomethylidene)azanium chloride is NC(N)=[NH+]C1CCC1.[Cl-].
What is the InChIKey of cyclobutyl(diaminomethylidene)azanium chloride?
The InChIKey is RVUCFAQMHDXALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11N3.ClH/c6-5(7)8-4-2-1-3-4;/h4H,1-3H2,(H4,6,7,8);1H.
What are the key properties of cyclobutyl(diaminomethylidene)azanium chloride?
cyclobutyl(diaminomethylidene)azanium chloride has a molecular weight of 149.62 g/mol, XLogP of -5.10, 1 rotatable bonds, 3 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl(diaminomethylidene)azanium chloride is sourced from PubChem (CID 157305461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).