azane;tridodecyl(methyl)azanium;hydrobromide

C37H82BrN2+ — CID 175325392

IUPACazane;tridodecyl(methyl)azanium;hydrobromide
SMILESBr.CCCCCCCCCCCC[N+](C)(CCCCCCCCCCCC)CCCCCCCCCCCC.N
InChIInChI=1S/C37H78N.BrH.H3N/c1-5-8-11-14-17-20-23-26-29-32-35-38(4,36-33-30-27-24-21-18-15-12-9-6-2)37-34-31-28-25-22-19-16-13-10-7-3;;/h5-37H2,1-4H3;1H;1H3/q+1;;
InChIKeyMURWYYIUNSZCDA-UHFFFAOYSA-N
MW634.98 g/mol
LogP13.94
Rot. Bonds33

About azane;tridodecyl(methyl)azanium;hydrobromide

azane;tridodecyl(methyl)azanium;hydrobromide (PubChem CID 175325392) has the molecular formula C37H82BrN2+ and a molecular weight of 634.98 g/mol. Its IUPAC name is azane;tridodecyl(methyl)azanium;hydrobromide.

Molecular Properties

Compound Nameazane;tridodecyl(methyl)azanium;hydrobromide
PubChem CID175325392
Molecular FormulaC37H82BrN2+
Molecular Weight634.98 g/mol
Exact Mass633.57
IUPAC Nameazane;tridodecyl(methyl)azanium;hydrobromide
SMILESBr.CCCCCCCCCCCC[N+](C)(CCCCCCCCCCCC)CCCCCCCCCCCC.N
InChIInChI=1S/C37H78N.BrH.H3N/c1-5-8-11-14-17-20-23-26-29-32-35-38(4,36-33-30-27-24-21-18-15-12-9-6-2)37-34-31-28-25-22-19-16-13-10-7-3;;/h5-37H2,1-4H3;1H;1H3/q+1;;
InChIKeyMURWYYIUNSZCDA-UHFFFAOYSA-N
XLogP13.94
TPSA35.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds33
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.98
LogP ≤ 513.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

azane;methyl-tri(tetradecyl)azanium
CID 172739350
heptadecyl-dihexadecyl-methylazanium
CID 174998798
dihexyl-methyl-pentylazanium
CID 23534989
decyl-heptyl-hexyl-methylazanium
CID 87904248
butyl-dodecyl-methyl-octylazanium
CID 71382086
methyl-[2-[methyl(dioctyl)azaniumyl]ethyl]-dioctylazanium
CID 19839253
methyl-tri(nonyl)azanium iodide
CID 88652767
triheptyl(methyl)azanium hydroxide
CID 87534234
trihexyl(methyl)azanium iodide
CID 87252050
methyl(trioctyl)azanium;hydrochloride
CID 174428259
methyl-tri(undecyl)azanium bromide
CID 15066122
methyl(trioctyl)azanium;chloride;hydrochloride
CID 172818491

Frequently Asked Questions

What is the IUPAC name of azane;tridodecyl(methyl)azanium;hydrobromide?
The IUPAC name of azane;tridodecyl(methyl)azanium;hydrobromide (CID 175325392) is azane;tridodecyl(methyl)azanium;hydrobromide.
What is the SMILES notation for azane;tridodecyl(methyl)azanium;hydrobromide?
The canonical SMILES for azane;tridodecyl(methyl)azanium;hydrobromide is Br.CCCCCCCCCCCC[N+](C)(CCCCCCCCCCCC)CCCCCCCCCCCC.N.
What is the InChIKey of azane;tridodecyl(methyl)azanium;hydrobromide?
The InChIKey is MURWYYIUNSZCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H78N.BrH.H3N/c1-5-8-11-14-17-20-23-26-29-32-35-38(4,36-33-30-27-24-21-18-15-12-9-6-2)37-34-31-28-25-22-19-16-13-10-7-3;;/h5-37H2,1-4H3;1H;1H3/q+1;;.
What are the key properties of azane;tridodecyl(methyl)azanium;hydrobromide?
azane;tridodecyl(methyl)azanium;hydrobromide has a molecular weight of 634.98 g/mol, XLogP of 13.94, 33 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azane;tridodecyl(methyl)azanium;hydrobromide is sourced from PubChem (CID 175325392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).