decyl-diazenyl-methyl-undecylazanium bromide

C22H48BrN3 — CID 71320711

IUPACdecyl-diazenyl-methyl-undecylazanium bromide
SMILES[Br-].[H]/N=N/[N+](C)(CCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C22H48N3.BrH/c1-4-6-8-10-12-14-16-18-20-22-25(3,24-23)21-19-17-15-13-11-9-7-5-2;/h23H,4-22H2,1-3H3;1H/q+1;/p-1/b24-23+;
InChIKeyGRLRKKYTRIKKQY-XMXXDQCKSA-M
MW434.55 g/mol
LogP5.05
Rot. Bonds20

About decyl-diazenyl-methyl-undecylazanium bromide

decyl-diazenyl-methyl-undecylazanium bromide (PubChem CID 71320711) has the molecular formula C22H48BrN3 and a molecular weight of 434.55 g/mol. Its IUPAC name is decyl-diazenyl-methyl-undecylazanium bromide.

Molecular Properties

Compound Namedecyl-diazenyl-methyl-undecylazanium bromide
PubChem CID71320711
Molecular FormulaC22H48BrN3
Molecular Weight434.55 g/mol
Exact Mass433.30
IUPAC Namedecyl-diazenyl-methyl-undecylazanium bromide
SMILES[Br-].[H]/N=N/[N+](C)(CCCCCCCCCC)CCCCCCCCCCC
InChIInChI=1S/C22H48N3.BrH/c1-4-6-8-10-12-14-16-18-20-22-25(3,24-23)21-19-17-15-13-11-9-7-5-2;/h23H,4-22H2,1-3H3;1H/q+1;/p-1/b24-23+;
InChIKeyGRLRKKYTRIKKQY-XMXXDQCKSA-M
XLogP5.05
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.55
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

decyl-diazenyl-methyl-undecylazanium
CID 71320712
trimethyl(pentacontyl)azanium bromide
CID 118223247
docosyl-dimethyl-octylazanium bromide
CID 71367843
6-[dimethyl(octadecyl)azaniumyl]hexyl-hexyl-dimethylazanium dibromide
CID 175685910
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium dibromide
CID 154726412
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium dibromide
CID 12958279
methyl-tri(undecyl)azanium bromide
CID 15066122
bis(didecyl(dimethyl)azanium);ethanolate;bromide
CID 141246412
dodecyl(tripentyl)azanium bromide
CID 87778568
trihexyl-[10-(trihexylazaniumyl)decyl]azanium dibromide
CID 86139253
bis(tetrahexylazanium) dibromide
CID 172733751
tris(trihexyl(tetradecyl)azanium);tribromide
CID 170566569

Frequently Asked Questions

What is the IUPAC name of decyl-diazenyl-methyl-undecylazanium bromide?
The IUPAC name of decyl-diazenyl-methyl-undecylazanium bromide (CID 71320711) is decyl-diazenyl-methyl-undecylazanium bromide.
What is the SMILES notation for decyl-diazenyl-methyl-undecylazanium bromide?
The canonical SMILES for decyl-diazenyl-methyl-undecylazanium bromide is [Br-].[H]/N=N/[N+](C)(CCCCCCCCCC)CCCCCCCCCCC.
What is the InChIKey of decyl-diazenyl-methyl-undecylazanium bromide?
The InChIKey is GRLRKKYTRIKKQY-XMXXDQCKSA-M. The full InChI is InChI=1S/C22H48N3.BrH/c1-4-6-8-10-12-14-16-18-20-22-25(3,24-23)21-19-17-15-13-11-9-7-5-2;/h23H,4-22H2,1-3H3;1H/q+1;/p-1/b24-23+;.
What are the key properties of decyl-diazenyl-methyl-undecylazanium bromide?
decyl-diazenyl-methyl-undecylazanium bromide has a molecular weight of 434.55 g/mol, XLogP of 5.05, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decyl-diazenyl-methyl-undecylazanium bromide is sourced from PubChem (CID 71320711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).