decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium

C36H78N2+2 — CID 12958288

IUPACdecyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium
SMILESCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCC
InChIInChI=1S/C36H78N2/c1-7-9-11-13-15-21-25-29-33-37(3,4)35-31-27-23-19-17-18-20-24-28-32-36-38(5,6)34-30-26-22-16-14-12-10-8-2/h7-36H2,1-6H3/q+2
InChIKeySWAXZTCHAXSSHL-UHFFFAOYSA-N
MW539.03 g/mol
LogP11.32
Rot. Bonds31

About decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium

decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium (PubChem CID 12958288) has the molecular formula C36H78N2+2 and a molecular weight of 539.03 g/mol. Its IUPAC name is decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium.

Molecular Properties

Compound Namedecyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium
PubChem CID12958288
Molecular FormulaC36H78N2+2
Molecular Weight539.03 g/mol
Exact Mass538.62
IUPAC Namedecyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium
SMILESCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCC
InChIInChI=1S/C36H78N2/c1-7-9-11-13-15-21-25-29-33-37(3,4)35-31-27-23-19-17-18-20-24-28-32-36-38(5,6)34-30-26-22-16-14-12-10-8-2/h7-36H2,1-6H3/q+2
InChIKeySWAXZTCHAXSSHL-UHFFFAOYSA-N
XLogP11.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds31
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.03
LogP ≤ 511.32
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-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
heptyl-[4-[hexadecyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 175704870

Frequently Asked Questions

What is the IUPAC name of decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium?
The IUPAC name of decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium (CID 12958288) is decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium.
What is the SMILES notation for decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium?
The canonical SMILES for decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium is CCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCC.
What is the InChIKey of decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium?
The InChIKey is SWAXZTCHAXSSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H78N2/c1-7-9-11-13-15-21-25-29-33-37(3,4)35-31-27-23-19-17-18-20-24-28-32-36-38(5,6)34-30-26-22-16-14-12-10-8-2/h7-36H2,1-6H3/q+2.
What are the key properties of decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium?
decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium has a molecular weight of 539.03 g/mol, XLogP of 11.32, 31 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for decyl-[12-[decyl(dimethyl)azaniumyl]dodecyl]-dimethylazanium is sourced from PubChem (CID 12958288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).