bis(hexadecyl-dimethyl-octadecylazanium) dichloride

C72H152Cl2N2 — CID 141075415

IUPACbis(hexadecyl-dimethyl-octadecylazanium) dichloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC.[Cl-].[Cl-]
InChIInChI=1S/2C36H76N.2ClH/c2*1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-37(3,4)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2;;/h2*5-36H2,1-4H3;2*1H/q2*+1;;/p-2
InChIKeyLTDFUQVQELSSMI-UHFFFAOYSA-L
MW1116.93 g/mol
LogP19.62
Rot. Bonds64

About bis(hexadecyl-dimethyl-octadecylazanium) dichloride

bis(hexadecyl-dimethyl-octadecylazanium) dichloride (PubChem CID 141075415) has the molecular formula C72H152Cl2N2 and a molecular weight of 1116.93 g/mol. Its IUPAC name is bis(hexadecyl-dimethyl-octadecylazanium) dichloride.

Molecular Properties

Compound Namebis(hexadecyl-dimethyl-octadecylazanium) dichloride
PubChem CID141075415
Molecular FormulaC72H152Cl2N2
Molecular Weight1116.93 g/mol
Exact Mass1115.13
IUPAC Namebis(hexadecyl-dimethyl-octadecylazanium) dichloride
SMILESCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC.[Cl-].[Cl-]
InChIInChI=1S/2C36H76N.2ClH/c2*1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-37(3,4)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2;;/h2*5-36H2,1-4H3;2*1H/q2*+1;;/p-2
InChIKeyLTDFUQVQELSSMI-UHFFFAOYSA-L
XLogP19.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds64
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001116.93
LogP ≤ 519.62
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

hexyl-icosyl-dimethylazanium chloride
CID 141083999
decyl-hexyl-dimethylazanium chloride
CID 19369138
decyl-dimethyl-nonylazanium chloride
CID 23185420
heptyl-[4-[hexadecyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 175704870
hexatriacontyl-hexyl-dimethylazanium
CID 141487817
dodecyl-dimethyl-undecylazanium
CID 21491028
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
decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium
CID 12958288

Frequently Asked Questions

What is the IUPAC name of bis(hexadecyl-dimethyl-octadecylazanium) dichloride?
The IUPAC name of bis(hexadecyl-dimethyl-octadecylazanium) dichloride (CID 141075415) is bis(hexadecyl-dimethyl-octadecylazanium) dichloride.
What is the SMILES notation for bis(hexadecyl-dimethyl-octadecylazanium) dichloride?
The canonical SMILES for bis(hexadecyl-dimethyl-octadecylazanium) dichloride is CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC.[Cl-].[Cl-].
What is the InChIKey of bis(hexadecyl-dimethyl-octadecylazanium) dichloride?
The InChIKey is LTDFUQVQELSSMI-UHFFFAOYSA-L. The full InChI is InChI=1S/2C36H76N.2ClH/c2*1-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-37(3,4)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-2;;/h2*5-36H2,1-4H3;2*1H/q2*+1;;/p-2.
What are the key properties of bis(hexadecyl-dimethyl-octadecylazanium) dichloride?
bis(hexadecyl-dimethyl-octadecylazanium) dichloride has a molecular weight of 1116.93 g/mol, XLogP of 19.62, 64 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hexadecyl-dimethyl-octadecylazanium) dichloride is sourced from PubChem (CID 141075415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).