6-[dimethyl(octadec-9-enyl)azaniumyl]hexyl-dimethyl-octadec-9-enylazanium

C46H94N2+2 — CID 90766362

IUPAC6-[dimethyl(octadec-9-enyl)azaniumyl]hexyl-dimethyl-octadec-9-enylazanium
SMILESCCCCCCCCC=CCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C46H94N2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-43-47(3,4)45-41-37-38-42-46-48(5,6)44-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h21-24H,7-20,25-46H2,1-6H3/q+2
InChIKeyAADGFXFAEWFAOI-UHFFFAOYSA-N
MW675.27 g/mol
LogP14.77
Rot. Bonds39

About 6-[dimethyl(octadec-9-enyl)azaniumyl]hexyl-dimethyl-octadec-9-enylazanium

6-[dimethyl(octadec-9-enyl)azaniumyl]hexyl-dimethyl-octadec-9-enylazanium (PubChem CID 90766362) has the molecular formula C46H94N2+2 and a molecular weight of 675.27 g/mol. Its IUPAC name is 6-[dimethyl(octadec-9-enyl)azaniumyl]hexyl-dimethyl-octadec-9-enylazanium.

Molecular Properties

Compound Name6-[dimethyl(octadec-9-enyl)azaniumyl]hexyl-dimethyl-octadec-9-enylazanium
PubChem CID90766362
Molecular FormulaC46H94N2+2
Molecular Weight675.27 g/mol
Exact Mass674.74
IUPAC Name6-[dimethyl(octadec-9-enyl)azaniumyl]hexyl-dimethyl-octadec-9-enylazanium
SMILESCCCCCCCCC=CCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCCC=CCCCCCCCC
InChIInChI=1S/C46H94N2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-43-47(3,4)45-41-37-38-42-46-48(5,6)44-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h21-24H,7-20,25-46H2,1-6H3/q+2
InChIKeyAADGFXFAEWFAOI-UHFFFAOYSA-N
XLogP14.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds39
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.27
LogP ≤ 514.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[dimethyl(octadec-9-enyl)azaniumyl]hexyl-dimethyl-octadec-9-enylazanium?
The IUPAC name of 6-[dimethyl(octadec-9-enyl)azaniumyl]hexyl-dimethyl-octadec-9-enylazanium (CID 90766362) is 6-[dimethyl(octadec-9-enyl)azaniumyl]hexyl-dimethyl-octadec-9-enylazanium.
What is the SMILES notation for 6-[dimethyl(octadec-9-enyl)azaniumyl]hexyl-dimethyl-octadec-9-enylazanium?
The canonical SMILES for 6-[dimethyl(octadec-9-enyl)azaniumyl]hexyl-dimethyl-octadec-9-enylazanium is CCCCCCCCC=CCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCCC=CCCCCCCCC.
What is the InChIKey of 6-[dimethyl(octadec-9-enyl)azaniumyl]hexyl-dimethyl-octadec-9-enylazanium?
The InChIKey is AADGFXFAEWFAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H94N2/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-43-47(3,4)45-41-37-38-42-46-48(5,6)44-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-2/h21-24H,7-20,25-46H2,1-6H3/q+2.
What are the key properties of 6-[dimethyl(octadec-9-enyl)azaniumyl]hexyl-dimethyl-octadec-9-enylazanium?
6-[dimethyl(octadec-9-enyl)azaniumyl]hexyl-dimethyl-octadec-9-enylazanium has a molecular weight of 675.27 g/mol, XLogP of 14.77, 39 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[dimethyl(octadec-9-enyl)azaniumyl]hexyl-dimethyl-octadec-9-enylazanium is sourced from PubChem (CID 90766362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).