6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium dibromide

C48H102Br2N2 — CID 154726412

IUPAC6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium dibromide
SMILESCCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCCC.[Br-].[Br-]
InChIInChI=1S/C48H102N2.2BrH/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-45-49(3,4)47-43-39-40-44-48-50(5,6)46-42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;;/h7-48H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyKIAPJVVCRNBPPX-UHFFFAOYSA-L
MW867.17 g/mol
LogP10.01
Rot. Bonds43

About 6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium dibromide

6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium dibromide (PubChem CID 154726412) has the molecular formula C48H102Br2N2 and a molecular weight of 867.17 g/mol. Its IUPAC name is 6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium dibromide.

Molecular Properties

Compound Name6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium dibromide
PubChem CID154726412
Molecular FormulaC48H102Br2N2
Molecular Weight867.17 g/mol
Exact Mass864.64
IUPAC Name6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium dibromide
SMILESCCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCCC.[Br-].[Br-]
InChIInChI=1S/C48H102N2.2BrH/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-45-49(3,4)47-43-39-40-44-48-50(5,6)46-42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;;/h7-48H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyKIAPJVVCRNBPPX-UHFFFAOYSA-L
XLogP10.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds43
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.17
LogP ≤ 510.01
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
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium dibromide
CID 12958279
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 6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium dibromide?
The IUPAC name of 6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium dibromide (CID 154726412) is 6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium dibromide.
What is the SMILES notation for 6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium dibromide?
The canonical SMILES for 6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium dibromide is CCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCCC.[Br-].[Br-].
What is the InChIKey of 6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium dibromide?
The InChIKey is KIAPJVVCRNBPPX-UHFFFAOYSA-L. The full InChI is InChI=1S/C48H102N2.2BrH/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41-45-49(3,4)47-43-39-40-44-48-50(5,6)46-42-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2;;/h7-48H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of 6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium dibromide?
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium dibromide has a molecular weight of 867.17 g/mol, XLogP of 10.01, 43 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium dibromide is sourced from PubChem (CID 154726412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).