tetra(cyclodecyl)azanium bromide

C40H76BrN — CID 139704805

IUPACtetra(cyclodecyl)azanium bromide
SMILESC1CCCCC([N+](C2CCCCCCCCC2)(C2CCCCCCCCC2)C2CCCCCCCCC2)CCCC1.[Br-]
InChIInChI=1S/C40H76N.BrH/c1-5-13-21-29-37(30-22-14-6-1)41(38-31-23-15-7-2-8-16-24-32-38,39-33-25-17-9-3-10-18-26-34-39)40-35-27-19-11-4-12-20-28-36-40;/h37-40H,1-36H2;1H/q+1;/p-1
InChIKeyPJXSWPSMOLDVNU-UHFFFAOYSA-M
MW650.96 g/mol
LogP10.38
Rot. Bonds4

About tetra(cyclodecyl)azanium bromide

tetra(cyclodecyl)azanium bromide (PubChem CID 139704805) has the molecular formula C40H76BrN and a molecular weight of 650.96 g/mol. Its IUPAC name is tetra(cyclodecyl)azanium bromide.

Molecular Properties

Compound Nametetra(cyclodecyl)azanium bromide
PubChem CID139704805
Molecular FormulaC40H76BrN
Molecular Weight650.96 g/mol
Exact Mass649.52
IUPAC Nametetra(cyclodecyl)azanium bromide
SMILESC1CCCCC([N+](C2CCCCCCCCC2)(C2CCCCCCCCC2)C2CCCCCCCCC2)CCCC1.[Br-]
InChIInChI=1S/C40H76N.BrH/c1-5-13-21-29-37(30-22-14-6-1)41(38-31-23-15-7-2-8-16-24-32-38,39-33-25-17-9-3-10-18-26-34-39)40-35-27-19-11-4-12-20-28-36-40;/h37-40H,1-36H2;1H/q+1;/p-1
InChIKeyPJXSWPSMOLDVNU-UHFFFAOYSA-M
XLogP10.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.96
LogP ≤ 510.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze tetra(cyclodecyl)azanium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cyclododecyl(trimethyl)azanium bromide
CID 175020477
cyclodecyl(trimethyl)azanium chloride
CID 134900881
cyclohexyl-dimethyl-sulfanylazanium
CID 143973159
cyclohexyl(trimethyl)azanium;fluoroform
CID 158064313
cyclohexyl(trimethyl)azanium tetrafluoroborate
CID 139649769
cyclohexyl(triethyl)azanium;hydroiodide
CID 126960224
cyclohexyl-dimethyl-[5-(trimethylazaniumyl)pentyl]azanium dibromide
CID 171669807
chlorocyclohexane;silane
CID 162121127
tricyclohexylgermane
CID 6284880
cyclohexyl-ethyl-dimethylazanium;hydroxide;hydrate
CID 171472457
tris(cyclododecyl(trimethyl)azanium);phosphate
CID 175529097
2-bromoethyl(tricyclohexyl)azanium chloride
CID 163362424

Frequently Asked Questions

What is the IUPAC name of tetra(cyclodecyl)azanium bromide?
The IUPAC name of tetra(cyclodecyl)azanium bromide (CID 139704805) is tetra(cyclodecyl)azanium bromide.
What is the SMILES notation for tetra(cyclodecyl)azanium bromide?
The canonical SMILES for tetra(cyclodecyl)azanium bromide is C1CCCCC([N+](C2CCCCCCCCC2)(C2CCCCCCCCC2)C2CCCCCCCCC2)CCCC1.[Br-].
What is the InChIKey of tetra(cyclodecyl)azanium bromide?
The InChIKey is PJXSWPSMOLDVNU-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H76N.BrH/c1-5-13-21-29-37(30-22-14-6-1)41(38-31-23-15-7-2-8-16-24-32-38,39-33-25-17-9-3-10-18-26-34-39)40-35-27-19-11-4-12-20-28-36-40;/h37-40H,1-36H2;1H/q+1;/p-1.
What are the key properties of tetra(cyclodecyl)azanium bromide?
tetra(cyclodecyl)azanium bromide has a molecular weight of 650.96 g/mol, XLogP of 10.38, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetra(cyclodecyl)azanium bromide is sourced from PubChem (CID 139704805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).