cyclohexyl-(cyclohexyliminomethylidene)-isocyanatoazanium

C14H22N3O+ — CID 87197009

IUPACcyclohexyl-(cyclohexyliminomethylidene)-isocyanatoazanium
SMILESO=C=N[N+](=C=NC1CCCCC1)C1CCCCC1
InChIInChI=1S/C14H22N3O/c18-12-16-17(14-9-5-2-6-10-14)11-15-13-7-3-1-4-8-13/h13-14H,1-10H2/q+1
InChIKeyDMZAOQKQYPKJPA-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.09
Rot. Bonds3

About cyclohexyl-(cyclohexyliminomethylidene)-isocyanatoazanium

cyclohexyl-(cyclohexyliminomethylidene)-isocyanatoazanium (PubChem CID 87197009) has the molecular formula C14H22N3O+ and a molecular weight of 248.35 g/mol. Its IUPAC name is cyclohexyl-(cyclohexyliminomethylidene)-isocyanatoazanium.

Molecular Properties

Compound Namecyclohexyl-(cyclohexyliminomethylidene)-isocyanatoazanium
PubChem CID87197009
Molecular FormulaC14H22N3O+
Molecular Weight248.35 g/mol
Exact Mass248.18
IUPAC Namecyclohexyl-(cyclohexyliminomethylidene)-isocyanatoazanium
SMILESO=C=N[N+](=C=NC1CCCCC1)C1CCCCC1
InChIInChI=1S/C14H22N3O/c18-12-16-17(14-9-5-2-6-10-14)11-15-13-7-3-1-4-8-13/h13-14H,1-10H2/q+1
InChIKeyDMZAOQKQYPKJPA-UHFFFAOYSA-N
XLogP3.09
TPSA44.80 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-(cyclohexyliminomethylidene)-isocyanatoazanium?
The IUPAC name of cyclohexyl-(cyclohexyliminomethylidene)-isocyanatoazanium (CID 87197009) is cyclohexyl-(cyclohexyliminomethylidene)-isocyanatoazanium.
What is the SMILES notation for cyclohexyl-(cyclohexyliminomethylidene)-isocyanatoazanium?
The canonical SMILES for cyclohexyl-(cyclohexyliminomethylidene)-isocyanatoazanium is O=C=N[N+](=C=NC1CCCCC1)C1CCCCC1.
What is the InChIKey of cyclohexyl-(cyclohexyliminomethylidene)-isocyanatoazanium?
The InChIKey is DMZAOQKQYPKJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N3O/c18-12-16-17(14-9-5-2-6-10-14)11-15-13-7-3-1-4-8-13/h13-14H,1-10H2/q+1.
What are the key properties of cyclohexyl-(cyclohexyliminomethylidene)-isocyanatoazanium?
cyclohexyl-(cyclohexyliminomethylidene)-isocyanatoazanium has a molecular weight of 248.35 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-(cyclohexyliminomethylidene)-isocyanatoazanium is sourced from PubChem (CID 87197009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).