1-ethyl-1,9,9-trimethyl-1,9-diazoniacyclooctadecane

C21H46N2+2 — CID 54262537

IUPAC1-ethyl-1,9,9-trimethyl-1,9-diazoniacyclooctadecane
SMILESCC[N+]1(C)CCCCCCCCC[N+](C)(C)CCCCCCC1
InChIInChI=1S/C21H46N2/c1-5-23(4)20-16-12-8-6-7-10-14-18-22(2,3)19-15-11-9-13-17-21-23/h5-21H2,1-4H3/q+2
InChIKeyRENGZOPBCCWJIZ-UHFFFAOYSA-N
MW326.61 g/mol
LogP5.22
Rot. Bonds1

About 1-ethyl-1,9,9-trimethyl-1,9-diazoniacyclooctadecane

1-ethyl-1,9,9-trimethyl-1,9-diazoniacyclooctadecane (PubChem CID 54262537) has the molecular formula C21H46N2+2 and a molecular weight of 326.61 g/mol. Its IUPAC name is 1-ethyl-1,9,9-trimethyl-1,9-diazoniacyclooctadecane.

Molecular Properties

Compound Name1-ethyl-1,9,9-trimethyl-1,9-diazoniacyclooctadecane
PubChem CID54262537
Molecular FormulaC21H46N2+2
Molecular Weight326.61 g/mol
Exact Mass326.37
IUPAC Name1-ethyl-1,9,9-trimethyl-1,9-diazoniacyclooctadecane
SMILESCC[N+]1(C)CCCCCCCCC[N+](C)(C)CCCCCCC1
InChIInChI=1S/C21H46N2/c1-5-23(4)20-16-12-8-6-7-10-14-18-22(2,3)19-15-11-9-13-17-21-23/h5-21H2,1-4H3/q+2
InChIKeyRENGZOPBCCWJIZ-UHFFFAOYSA-N
XLogP5.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.61
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-1-methylazepan-1-ium iodide
CID 134896508
1-ethyl-1-methylpyrrolidin-1-ium;hydrofluoride
CID 130276515
1-ethyl-1-methylpyrrolidin-1-ium fluoride
CID 67241835
1-ethyl-1-methylpyrrolidin-1-ium cyanide
CID 87321846
cyclopropane;bis(1,1-dimethylpiperidin-1-ium)
CID 67708683
1,1,8,8-tetramethyl-1,8-diazoniacyclotetradecane
CID 158814736
1-ethyl-1-methyl-7-aza-1-azoniacyclotetradecane
CID 123632627
1,1-dimethyl-azoniacycloundecane iodide
CID 121010935
1-chloropropane;1,1-dimethylpiperidin-1-ium
CID 159746860
1,1-dimethylpiperidin-1-ium;ethane;uranium
CID 171513680
1,1-dimethylpyrrolidin-1-ium hydroxide
CID 21468512
1-methyl-1-propylpiperidin-1-ium;1-methyl-1-propylpyrrolidin-1-ium
CID 160666992

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1,9,9-trimethyl-1,9-diazoniacyclooctadecane?
The IUPAC name of 1-ethyl-1,9,9-trimethyl-1,9-diazoniacyclooctadecane (CID 54262537) is 1-ethyl-1,9,9-trimethyl-1,9-diazoniacyclooctadecane.
What is the SMILES notation for 1-ethyl-1,9,9-trimethyl-1,9-diazoniacyclooctadecane?
The canonical SMILES for 1-ethyl-1,9,9-trimethyl-1,9-diazoniacyclooctadecane is CC[N+]1(C)CCCCCCCCC[N+](C)(C)CCCCCCC1.
What is the InChIKey of 1-ethyl-1,9,9-trimethyl-1,9-diazoniacyclooctadecane?
The InChIKey is RENGZOPBCCWJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H46N2/c1-5-23(4)20-16-12-8-6-7-10-14-18-22(2,3)19-15-11-9-13-17-21-23/h5-21H2,1-4H3/q+2.
What are the key properties of 1-ethyl-1,9,9-trimethyl-1,9-diazoniacyclooctadecane?
1-ethyl-1,9,9-trimethyl-1,9-diazoniacyclooctadecane has a molecular weight of 326.61 g/mol, XLogP of 5.22, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1,9,9-trimethyl-1,9-diazoniacyclooctadecane is sourced from PubChem (CID 54262537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).