decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium dibromide

C28H62Br2N2 — CID 12958279

IUPACdecyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium dibromide
SMILESCCCCCCCCCC[N+](C)(C)CCCC[N+](C)(C)CCCCCCCCCC.[Br-].[Br-]
InChIInChI=1S/C28H62N2.2BrH/c1-7-9-11-13-15-17-19-21-25-29(3,4)27-23-24-28-30(5,6)26-22-20-18-16-14-12-10-8-2;;/h7-28H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyHKAKXBFSZZJPGZ-UHFFFAOYSA-L
MW586.63 g/mol
LogP2.21
Rot. Bonds23

About decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium dibromide

decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium dibromide (PubChem CID 12958279) has the molecular formula C28H62Br2N2 and a molecular weight of 586.63 g/mol. Its IUPAC name is decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium dibromide.

Molecular Properties

Compound Namedecyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium dibromide
PubChem CID12958279
Molecular FormulaC28H62Br2N2
Molecular Weight586.63 g/mol
Exact Mass584.33
IUPAC Namedecyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium dibromide
SMILESCCCCCCCCCC[N+](C)(C)CCCC[N+](C)(C)CCCCCCCCCC.[Br-].[Br-]
InChIInChI=1S/C28H62N2.2BrH/c1-7-9-11-13-15-17-19-21-25-29(3,4)27-23-24-28-30(5,6)26-22-20-18-16-14-12-10-8-2;;/h7-28H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyHKAKXBFSZZJPGZ-UHFFFAOYSA-L
XLogP2.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.63
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

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
azanium;dimethyl-di(tetradecyl)azanium;dibromide
CID 172853989
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium
CID 154726413
decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium
CID 12958288
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-dimethyl-tetradecylazanium
CID 13075680
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 12958280
dodecyl-dimethyl-undecylazanium
CID 21491028

Frequently Asked Questions

What is the IUPAC name of decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium dibromide?
The IUPAC name of decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium dibromide (CID 12958279) is decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium dibromide.
What is the SMILES notation for decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium dibromide?
The canonical SMILES for decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium dibromide is CCCCCCCCCC[N+](C)(C)CCCC[N+](C)(C)CCCCCCCCCC.[Br-].[Br-].
What is the InChIKey of decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium dibromide?
The InChIKey is HKAKXBFSZZJPGZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H62N2.2BrH/c1-7-9-11-13-15-17-19-21-25-29(3,4)27-23-24-28-30(5,6)26-22-20-18-16-14-12-10-8-2;;/h7-28H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium dibromide?
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium dibromide has a molecular weight of 586.63 g/mol, XLogP of 2.21, 23 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium dibromide is sourced from PubChem (CID 12958279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).