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

C48H102N2+2 — CID 154726413

IUPAC6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium
SMILESCCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H102N2/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/q+2
InChIKeyCDRRUJSJOUIBBE-UHFFFAOYSA-N
MW707.36 g/mol
LogP16.00
Rot. Bonds43

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

6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium (PubChem CID 154726413) has the molecular formula C48H102N2+2 and a molecular weight of 707.36 g/mol. Its IUPAC name is 6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium.

Molecular Properties

Compound Name6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium
PubChem CID154726413
Molecular FormulaC48H102N2+2
Molecular Weight707.36 g/mol
Exact Mass706.80
IUPAC Name6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium
SMILESCCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H102N2/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/q+2
InChIKeyCDRRUJSJOUIBBE-UHFFFAOYSA-N
XLogP16.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds43
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.36
LogP ≤ 516.00
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
heptyl-[4-[hexadecyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 175704870

Frequently Asked Questions

What is the IUPAC name of 6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium?
The IUPAC name of 6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium (CID 154726413) is 6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium.
What is the SMILES notation for 6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium?
The canonical SMILES for 6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium is CCCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium?
The InChIKey is CDRRUJSJOUIBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H102N2/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/q+2.
What are the key properties of 6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium?
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium has a molecular weight of 707.36 g/mol, XLogP of 16.00, 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 is sourced from PubChem (CID 154726413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).