8-(7-bicyclo[4.1.1]octa-1(8),6-dienyl)-12-ethyl-1,5-dimethyl-1-azoniacyclopentadec-15-ene

C26H44N+ — CID 91077872

IUPAC8-(7-bicyclo[4.1.1]octa-1(8),6-dienyl)-12-ethyl-1,5-dimethyl-1-azoniacyclopentadec-15-ene
SMILESCCC1CC/C=[N+](/C)CCCC(C)CCC(C2=C3C=C2CCCC3)CCC1
InChIInChI=1S/C26H44N/c1-4-22-11-7-15-23(26-24-13-5-6-14-25(26)20-24)17-16-21(2)10-8-18-27(3)19-9-12-22/h19-23H,4-18H2,1-3H3/q+1/b27-19-
InChIKeyMXYCUOLUJUMZPQ-DIBXZPPDSA-N
MW370.65 g/mol
LogP7.31
Rot. Bonds2

About 8-(7-bicyclo[4.1.1]octa-1(8),6-dienyl)-12-ethyl-1,5-dimethyl-1-azoniacyclopentadec-15-ene

8-(7-bicyclo[4.1.1]octa-1(8),6-dienyl)-12-ethyl-1,5-dimethyl-1-azoniacyclopentadec-15-ene (PubChem CID 91077872) has the molecular formula C26H44N+ and a molecular weight of 370.65 g/mol. Its IUPAC name is 8-(7-bicyclo[4.1.1]octa-1(8),6-dienyl)-12-ethyl-1,5-dimethyl-1-azoniacyclopentadec-15-ene.

Molecular Properties

Compound Name8-(7-bicyclo[4.1.1]octa-1(8),6-dienyl)-12-ethyl-1,5-dimethyl-1-azoniacyclopentadec-15-ene
PubChem CID91077872
Molecular FormulaC26H44N+
Molecular Weight370.65 g/mol
Exact Mass370.35
IUPAC Name8-(7-bicyclo[4.1.1]octa-1(8),6-dienyl)-12-ethyl-1,5-dimethyl-1-azoniacyclopentadec-15-ene
SMILESCCC1CC/C=[N+](/C)CCCC(C)CCC(C2=C3C=C2CCCC3)CCC1
InChIInChI=1S/C26H44N/c1-4-22-11-7-15-23(26-24-13-5-6-14-25(26)20-24)17-16-21(2)10-8-18-27(3)19-9-12-22/h19-23H,4-18H2,1-3H3/q+1/b27-19-
InChIKeyMXYCUOLUJUMZPQ-DIBXZPPDSA-N
XLogP7.31
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.65
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Butylidene-[5-(3,4-dimethylhept-1-en-2-yl)-4-ethyl-2-methylcyclohex-3-en-1-yl]-methylazanium
CID 123398825
(15Z,18Z)-N,N-dimethyl-6-[8-[[(Z)-non-3-enylidene]amino]octyl]tetracosa-15,18-dien-1-amine
CID 167023027
2-[(3E)-3-ethylidene-5-methyldecan-2-yl]-3-propyl-2,3-dihydroazete
CID 170387702

Frequently Asked Questions

What is the IUPAC name of 8-(7-bicyclo[4.1.1]octa-1(8),6-dienyl)-12-ethyl-1,5-dimethyl-1-azoniacyclopentadec-15-ene?
The IUPAC name of 8-(7-bicyclo[4.1.1]octa-1(8),6-dienyl)-12-ethyl-1,5-dimethyl-1-azoniacyclopentadec-15-ene (CID 91077872) is 8-(7-bicyclo[4.1.1]octa-1(8),6-dienyl)-12-ethyl-1,5-dimethyl-1-azoniacyclopentadec-15-ene.
What is the SMILES notation for 8-(7-bicyclo[4.1.1]octa-1(8),6-dienyl)-12-ethyl-1,5-dimethyl-1-azoniacyclopentadec-15-ene?
The canonical SMILES for 8-(7-bicyclo[4.1.1]octa-1(8),6-dienyl)-12-ethyl-1,5-dimethyl-1-azoniacyclopentadec-15-ene is CCC1CC/C=[N+](/C)CCCC(C)CCC(C2=C3C=C2CCCC3)CCC1.
What is the InChIKey of 8-(7-bicyclo[4.1.1]octa-1(8),6-dienyl)-12-ethyl-1,5-dimethyl-1-azoniacyclopentadec-15-ene?
The InChIKey is MXYCUOLUJUMZPQ-DIBXZPPDSA-N. The full InChI is InChI=1S/C26H44N/c1-4-22-11-7-15-23(26-24-13-5-6-14-25(26)20-24)17-16-21(2)10-8-18-27(3)19-9-12-22/h19-23H,4-18H2,1-3H3/q+1/b27-19-.
What are the key properties of 8-(7-bicyclo[4.1.1]octa-1(8),6-dienyl)-12-ethyl-1,5-dimethyl-1-azoniacyclopentadec-15-ene?
8-(7-bicyclo[4.1.1]octa-1(8),6-dienyl)-12-ethyl-1,5-dimethyl-1-azoniacyclopentadec-15-ene has a molecular weight of 370.65 g/mol, XLogP of 7.31, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(7-bicyclo[4.1.1]octa-1(8),6-dienyl)-12-ethyl-1,5-dimethyl-1-azoniacyclopentadec-15-ene is sourced from PubChem (CID 91077872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).