2-[2-[dimethyl(tridecyl)azaniumyl]ethyl-methylamino]ethyl-dimethyl-tridecylazanium

C35H77N3+2 — CID 175684926

IUPAC2-[2-[dimethyl(tridecyl)azaniumyl]ethyl-methylamino]ethyl-dimethyl-tridecylazanium
SMILESCCCCCCCCCCCCC[N+](C)(C)CCN(C)CC[N+](C)(C)CCCCCCCCCCCCC
InChIInChI=1S/C35H77N3/c1-8-10-12-14-16-18-20-22-24-26-28-32-37(4,5)34-30-36(3)31-35-38(6,7)33-29-27-25-23-21-19-17-15-13-11-9-2/h8-35H2,1-7H3/q+2
InChIKeyUJSIXMSWIIQJPD-UHFFFAOYSA-N
MW540.02 g/mol
LogP9.69
Rot. Bonds30

About 2-[2-[dimethyl(tridecyl)azaniumyl]ethyl-methylamino]ethyl-dimethyl-tridecylazanium

2-[2-[dimethyl(tridecyl)azaniumyl]ethyl-methylamino]ethyl-dimethyl-tridecylazanium (PubChem CID 175684926) has the molecular formula C35H77N3+2 and a molecular weight of 540.02 g/mol. Its IUPAC name is 2-[2-[dimethyl(tridecyl)azaniumyl]ethyl-methylamino]ethyl-dimethyl-tridecylazanium.

Molecular Properties

Compound Name2-[2-[dimethyl(tridecyl)azaniumyl]ethyl-methylamino]ethyl-dimethyl-tridecylazanium
PubChem CID175684926
Molecular FormulaC35H77N3+2
Molecular Weight540.02 g/mol
Exact Mass539.61
IUPAC Name2-[2-[dimethyl(tridecyl)azaniumyl]ethyl-methylamino]ethyl-dimethyl-tridecylazanium
SMILESCCCCCCCCCCCCC[N+](C)(C)CCN(C)CC[N+](C)(C)CCCCCCCCCCCCC
InChIInChI=1S/C35H77N3/c1-8-10-12-14-16-18-20-22-24-26-28-32-37(4,5)34-30-36(3)31-35-38(6,7)33-29-27-25-23-21-19-17-15-13-11-9-2/h8-35H2,1-7H3/q+2
InChIKeyUJSIXMSWIIQJPD-UHFFFAOYSA-N
XLogP9.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.02
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-[2-[2-[2-[dodecyl(dimethyl)azaniumyl]ethyl-methylamino]ethyl-methylamino]ethyl]-dimethylazanium dibromide
CID 118721070
2-(dimethylamino)ethyl-icosyl-dimethylazanium
CID 72947262
2-(dimethylamino)ethyl-dimethyl-octylazanium
CID 14625803
dodecyl-[2-[dodecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane
CID 167611622
hexadecyl-[2-[hexadecyl(dimethyl)azaniumyl]ethyl]-dimethylazanium;methane
CID 167589722
dodecyl-dimethyl-undecylazanium
CID 21491028
heptyl-[4-[hexadecyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 175704870
hexatriacontyl-hexyl-dimethylazanium
CID 141487817
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 12958280
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315

Frequently Asked Questions

What is the IUPAC name of 2-[2-[dimethyl(tridecyl)azaniumyl]ethyl-methylamino]ethyl-dimethyl-tridecylazanium?
The IUPAC name of 2-[2-[dimethyl(tridecyl)azaniumyl]ethyl-methylamino]ethyl-dimethyl-tridecylazanium (CID 175684926) is 2-[2-[dimethyl(tridecyl)azaniumyl]ethyl-methylamino]ethyl-dimethyl-tridecylazanium.
What is the SMILES notation for 2-[2-[dimethyl(tridecyl)azaniumyl]ethyl-methylamino]ethyl-dimethyl-tridecylazanium?
The canonical SMILES for 2-[2-[dimethyl(tridecyl)azaniumyl]ethyl-methylamino]ethyl-dimethyl-tridecylazanium is CCCCCCCCCCCCC[N+](C)(C)CCN(C)CC[N+](C)(C)CCCCCCCCCCCCC.
What is the InChIKey of 2-[2-[dimethyl(tridecyl)azaniumyl]ethyl-methylamino]ethyl-dimethyl-tridecylazanium?
The InChIKey is UJSIXMSWIIQJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H77N3/c1-8-10-12-14-16-18-20-22-24-26-28-32-37(4,5)34-30-36(3)31-35-38(6,7)33-29-27-25-23-21-19-17-15-13-11-9-2/h8-35H2,1-7H3/q+2.
What are the key properties of 2-[2-[dimethyl(tridecyl)azaniumyl]ethyl-methylamino]ethyl-dimethyl-tridecylazanium?
2-[2-[dimethyl(tridecyl)azaniumyl]ethyl-methylamino]ethyl-dimethyl-tridecylazanium has a molecular weight of 540.02 g/mol, XLogP of 9.69, 30 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[dimethyl(tridecyl)azaniumyl]ethyl-methylamino]ethyl-dimethyl-tridecylazanium is sourced from PubChem (CID 175684926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).