4-[dimethyl(nonyl)azaniumyl]butoxy-dimethyl-nonylazanium

C26H58N2O+2 — CID 175684839

IUPAC4-[dimethyl(nonyl)azaniumyl]butoxy-dimethyl-nonylazanium
SMILESCCCCCCCCC[N+](C)(C)CCCCO[N+](C)(C)CCCCCCCCC
InChIInChI=1S/C26H58N2O/c1-7-9-11-13-15-17-19-23-27(3,4)24-21-22-26-29-28(5,6)25-20-18-16-14-12-10-8-2/h7-26H2,1-6H3/q+2
InChIKeyGYYZFVRFCWATFF-UHFFFAOYSA-N
MW414.76 g/mol
LogP7.35
Rot. Bonds22

About 4-[dimethyl(nonyl)azaniumyl]butoxy-dimethyl-nonylazanium

4-[dimethyl(nonyl)azaniumyl]butoxy-dimethyl-nonylazanium (PubChem CID 175684839) has the molecular formula C26H58N2O+2 and a molecular weight of 414.76 g/mol. Its IUPAC name is 4-[dimethyl(nonyl)azaniumyl]butoxy-dimethyl-nonylazanium.

Molecular Properties

Compound Name4-[dimethyl(nonyl)azaniumyl]butoxy-dimethyl-nonylazanium
PubChem CID175684839
Molecular FormulaC26H58N2O+2
Molecular Weight414.76 g/mol
Exact Mass414.45
IUPAC Name4-[dimethyl(nonyl)azaniumyl]butoxy-dimethyl-nonylazanium
SMILESCCCCCCCCC[N+](C)(C)CCCCO[N+](C)(C)CCCCCCCCC
InChIInChI=1S/C26H58N2O/c1-7-9-11-13-15-17-19-23-27(3,4)24-21-22-26-29-28(5,6)25-20-18-16-14-12-10-8-2/h7-26H2,1-6H3/q+2
InChIKeyGYYZFVRFCWATFF-UHFFFAOYSA-N
XLogP7.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.76
LogP ≤ 57.35
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

dodecyl-[4-[dodecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium
CID 175685839
hexadecyl-[4-[hexadecyl(dimethyl)azaniumyl]butoxy]-dimethylazanium
CID 175685446
4-[dimethyl(octyl)azaniumyl]butoxy-dimethyl-octylazanium dibromide
CID 175685150
6-[dimethyl(nonadecyl)azaniumyl]hexyl-dimethyl-nonadecylazanium
CID 154726413
decyl-dimethyl-tetradecylazanium
CID 13075680
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 12958280
dodecyl-dimethyl-undecylazanium
CID 21491028
decyl-heptadecyl-dimethylazanium
CID 22158969

Frequently Asked Questions

What is the IUPAC name of 4-[dimethyl(nonyl)azaniumyl]butoxy-dimethyl-nonylazanium?
The IUPAC name of 4-[dimethyl(nonyl)azaniumyl]butoxy-dimethyl-nonylazanium (CID 175684839) is 4-[dimethyl(nonyl)azaniumyl]butoxy-dimethyl-nonylazanium.
What is the SMILES notation for 4-[dimethyl(nonyl)azaniumyl]butoxy-dimethyl-nonylazanium?
The canonical SMILES for 4-[dimethyl(nonyl)azaniumyl]butoxy-dimethyl-nonylazanium is CCCCCCCCC[N+](C)(C)CCCCO[N+](C)(C)CCCCCCCCC.
What is the InChIKey of 4-[dimethyl(nonyl)azaniumyl]butoxy-dimethyl-nonylazanium?
The InChIKey is GYYZFVRFCWATFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H58N2O/c1-7-9-11-13-15-17-19-23-27(3,4)24-21-22-26-29-28(5,6)25-20-18-16-14-12-10-8-2/h7-26H2,1-6H3/q+2.
What are the key properties of 4-[dimethyl(nonyl)azaniumyl]butoxy-dimethyl-nonylazanium?
4-[dimethyl(nonyl)azaniumyl]butoxy-dimethyl-nonylazanium has a molecular weight of 414.76 g/mol, XLogP of 7.35, 22 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[dimethyl(nonyl)azaniumyl]butoxy-dimethyl-nonylazanium is sourced from PubChem (CID 175684839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).