dimethyl-bis(6-octylhexadecyl)azanium

C50H104N+ — CID 132523612

IUPACdimethyl-bis(6-octylhexadecyl)azanium
SMILESCCCCCCCCCCC(CCCCCCCC)CCCCC[N+](C)(C)CCCCCC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C50H104N/c1-7-11-15-19-23-25-29-35-43-49(41-33-27-21-17-13-9-3)45-37-31-39-47-51(5,6)48-40-32-38-46-50(42-34-28-22-18-14-10-4)44-36-30-26-24-20-16-12-8-2/h49-50H,7-48H2,1-6H3/q+1
InChIKeyIOCDQTVVJCTNKD-UHFFFAOYSA-N
MW719.39 g/mol
LogP17.98
Rot. Bonds44

About dimethyl-bis(6-octylhexadecyl)azanium

dimethyl-bis(6-octylhexadecyl)azanium (PubChem CID 132523612) has the molecular formula C50H104N+ and a molecular weight of 719.39 g/mol. Its IUPAC name is dimethyl-bis(6-octylhexadecyl)azanium.

Molecular Properties

Compound Namedimethyl-bis(6-octylhexadecyl)azanium
PubChem CID132523612
Molecular FormulaC50H104N+
Molecular Weight719.39 g/mol
Exact Mass718.82
IUPAC Namedimethyl-bis(6-octylhexadecyl)azanium
SMILESCCCCCCCCCCC(CCCCCCCC)CCCCC[N+](C)(C)CCCCCC(CCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C50H104N/c1-7-11-15-19-23-25-29-35-43-49(41-33-27-21-17-13-9-3)45-37-31-39-47-51(5,6)48-40-32-38-46-50(42-34-28-22-18-14-10-4)44-36-30-26-24-20-16-12-8-2/h49-50H,7-48H2,1-6H3/q+1
InChIKeyIOCDQTVVJCTNKD-UHFFFAOYSA-N
XLogP17.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds44
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.39
LogP ≤ 517.98
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

dodecyl-dimethyl-undecylazanium
CID 21491028
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
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
decyl-heptadecyl-dimethylazanium
CID 22158969
decyl-[5-[decyl(dimethyl)azaniumyl]pentyl]-dimethylazanium
CID 12958282
dimethyl-pentyl-tridecylazanium
CID 160884159
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium
CID 154726413

Frequently Asked Questions

What is the IUPAC name of dimethyl-bis(6-octylhexadecyl)azanium?
The IUPAC name of dimethyl-bis(6-octylhexadecyl)azanium (CID 132523612) is dimethyl-bis(6-octylhexadecyl)azanium.
What is the SMILES notation for dimethyl-bis(6-octylhexadecyl)azanium?
The canonical SMILES for dimethyl-bis(6-octylhexadecyl)azanium is CCCCCCCCCCC(CCCCCCCC)CCCCC[N+](C)(C)CCCCCC(CCCCCCCC)CCCCCCCCCC.
What is the InChIKey of dimethyl-bis(6-octylhexadecyl)azanium?
The InChIKey is IOCDQTVVJCTNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H104N/c1-7-11-15-19-23-25-29-35-43-49(41-33-27-21-17-13-9-3)45-37-31-39-47-51(5,6)48-40-32-38-46-50(42-34-28-22-18-14-10-4)44-36-30-26-24-20-16-12-8-2/h49-50H,7-48H2,1-6H3/q+1.
What are the key properties of dimethyl-bis(6-octylhexadecyl)azanium?
dimethyl-bis(6-octylhexadecyl)azanium has a molecular weight of 719.39 g/mol, XLogP of 17.98, 44 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis(6-octylhexadecyl)azanium is sourced from PubChem (CID 132523612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).