2-[2-[dimethyl(undecyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-undecylazanium

C30H66N2S2+2 — CID 101431883

IUPAC2-[2-[dimethyl(undecyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-undecylazanium
SMILESCCCCCCCCCCC[N+](C)(C)CCSSCC[N+](C)(C)CCCCCCCCCCC
InChIInChI=1S/C30H66N2S2/c1-7-9-11-13-15-17-19-21-23-25-31(3,4)27-29-33-34-30-28-32(5,6)26-24-22-20-18-16-14-12-10-8-2/h7-30H2,1-6H3/q+2
InChIKeyZKSHJUCLZVIGPP-UHFFFAOYSA-N
MW519.01 g/mol
LogP9.58
Rot. Bonds27

About 2-[2-[dimethyl(undecyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-undecylazanium

2-[2-[dimethyl(undecyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-undecylazanium (PubChem CID 101431883) has the molecular formula C30H66N2S2+2 and a molecular weight of 519.01 g/mol. Its IUPAC name is 2-[2-[dimethyl(undecyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-undecylazanium.

Molecular Properties

Compound Name2-[2-[dimethyl(undecyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-undecylazanium
PubChem CID101431883
Molecular FormulaC30H66N2S2+2
Molecular Weight519.01 g/mol
Exact Mass518.47
IUPAC Name2-[2-[dimethyl(undecyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-undecylazanium
SMILESCCCCCCCCCCC[N+](C)(C)CCSSCC[N+](C)(C)CCCCCCCCCCC
InChIInChI=1S/C30H66N2S2/c1-7-9-11-13-15-17-19-21-23-25-31(3,4)27-29-33-34-30-28-32(5,6)26-24-22-20-18-16-14-12-10-8-2/h7-30H2,1-6H3/q+2
InChIKeyZKSHJUCLZVIGPP-UHFFFAOYSA-N
XLogP9.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.01
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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 2-[2-[dimethyl(undecyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-undecylazanium?
The IUPAC name of 2-[2-[dimethyl(undecyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-undecylazanium (CID 101431883) is 2-[2-[dimethyl(undecyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-undecylazanium.
What is the SMILES notation for 2-[2-[dimethyl(undecyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-undecylazanium?
The canonical SMILES for 2-[2-[dimethyl(undecyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-undecylazanium is CCCCCCCCCCC[N+](C)(C)CCSSCC[N+](C)(C)CCCCCCCCCCC.
What is the InChIKey of 2-[2-[dimethyl(undecyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-undecylazanium?
The InChIKey is ZKSHJUCLZVIGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H66N2S2/c1-7-9-11-13-15-17-19-21-23-25-31(3,4)27-29-33-34-30-28-32(5,6)26-24-22-20-18-16-14-12-10-8-2/h7-30H2,1-6H3/q+2.
What are the key properties of 2-[2-[dimethyl(undecyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-undecylazanium?
2-[2-[dimethyl(undecyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-undecylazanium has a molecular weight of 519.01 g/mol, XLogP of 9.58, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[dimethyl(undecyl)azaniumyl]ethyldisulfanyl]ethyl-dimethyl-undecylazanium is sourced from PubChem (CID 101431883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).