dodecyl-[4-[dodecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium

C32H70N2O+2 — CID 175685839

IUPACdodecyl-[4-[dodecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCCCO[N+](C)(C)CCCCCCCCCCCC
InChIInChI=1S/C32H70N2O/c1-7-9-11-13-15-17-19-21-23-25-29-33(3,4)30-27-28-32-35-34(5,6)31-26-24-22-20-18-16-14-12-10-8-2/h7-32H2,1-6H3/q+2
InChIKeyYSNNQHWENJUIRB-UHFFFAOYSA-N
MW498.93 g/mol
LogP9.69
Rot. Bonds28

About dodecyl-[4-[dodecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium

dodecyl-[4-[dodecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium (PubChem CID 175685839) has the molecular formula C32H70N2O+2 and a molecular weight of 498.93 g/mol. Its IUPAC name is dodecyl-[4-[dodecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium.

Molecular Properties

Compound Namedodecyl-[4-[dodecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium
PubChem CID175685839
Molecular FormulaC32H70N2O+2
Molecular Weight498.93 g/mol
Exact Mass498.55
IUPAC Namedodecyl-[4-[dodecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium
SMILESCCCCCCCCCCCC[N+](C)(C)CCCCO[N+](C)(C)CCCCCCCCCCCC
InChIInChI=1S/C32H70N2O/c1-7-9-11-13-15-17-19-21-23-25-29-33(3,4)30-27-28-32-35-34(5,6)31-26-24-22-20-18-16-14-12-10-8-2/h7-32H2,1-6H3/q+2
InChIKeyYSNNQHWENJUIRB-UHFFFAOYSA-N
XLogP9.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds28
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.93
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

hexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium
CID 175685446
4-[dimethyl(nonyl)azaniumyl]butoxy-dimethyl-nonylazanium
CID 175684839
4-[dimethyl(octyl)azaniumyl]butoxy-dimethyl-octylazanium dibromide
CID 175685150
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium
CID 154726413
dodecyl-dimethyl-undecylazanium
CID 21491028
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
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
decyl-heptadecyl-dimethylazanium
CID 22158969

Frequently Asked Questions

What is the IUPAC name of dodecyl-[4-[dodecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium?
The IUPAC name of dodecyl-[4-[dodecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium (CID 175685839) is dodecyl-[4-[dodecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium.
What is the SMILES notation for dodecyl-[4-[dodecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium?
The canonical SMILES for dodecyl-[4-[dodecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium is CCCCCCCCCCCC[N+](C)(C)CCCCO[N+](C)(C)CCCCCCCCCCCC.
What is the InChIKey of dodecyl-[4-[dodecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium?
The InChIKey is YSNNQHWENJUIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H70N2O/c1-7-9-11-13-15-17-19-21-23-25-29-33(3,4)30-27-28-32-35-34(5,6)31-26-24-22-20-18-16-14-12-10-8-2/h7-32H2,1-6H3/q+2.
What are the key properties of dodecyl-[4-[dodecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium?
dodecyl-[4-[dodecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium has a molecular weight of 498.93 g/mol, XLogP of 9.69, 28 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl-[4-[dodecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium is sourced from PubChem (CID 175685839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).