4-(6-octoxynaphthalen-2-yl)pyridin-1-ium tetrafluoroborate

C23H28BF4NO — CID 87769794

IUPAC4-(6-octoxynaphthalen-2-yl)pyridin-1-ium tetrafluoroborate
SMILESCCCCCCCCOc1ccc2cc(-c3cc[nH+]cc3)ccc2c1.F[B-](F)(F)F
InChIInChI=1S/C23H27NO.BF4/c1-2-3-4-5-6-7-16-25-23-11-10-21-17-20(8-9-22(21)18-23)19-12-14-24-15-13-19;2-1(3,4)5/h8-15,17-18H,2-7,16H2,1H3;/q;-1/p+1
InChIKeyLSOAYYRTPHMFHE-UHFFFAOYSA-O
MW421.29 g/mol
LogP7.36
Rot. Bonds9

About 4-(6-octoxynaphthalen-2-yl)pyridin-1-ium tetrafluoroborate

4-(6-octoxynaphthalen-2-yl)pyridin-1-ium tetrafluoroborate (PubChem CID 87769794) has the molecular formula C23H28BF4NO and a molecular weight of 421.29 g/mol. Its IUPAC name is 4-(6-octoxynaphthalen-2-yl)pyridin-1-ium tetrafluoroborate.

Molecular Properties

Compound Name4-(6-octoxynaphthalen-2-yl)pyridin-1-ium tetrafluoroborate
PubChem CID87769794
Molecular FormulaC23H28BF4NO
Molecular Weight421.29 g/mol
Exact Mass421.22
IUPAC Name4-(6-octoxynaphthalen-2-yl)pyridin-1-ium tetrafluoroborate
SMILESCCCCCCCCOc1ccc2cc(-c3cc[nH+]cc3)ccc2c1.F[B-](F)(F)F
InChIInChI=1S/C23H27NO.BF4/c1-2-3-4-5-6-7-16-25-23-11-10-21-17-20(8-9-22(21)18-23)19-12-14-24-15-13-19;2-1(3,4)5/h8-15,17-18H,2-7,16H2,1H3;/q;-1/p+1
InChIKeyLSOAYYRTPHMFHE-UHFFFAOYSA-O
XLogP7.36
TPSA23.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.29
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996
2,6-bis(6-hexoxynaphthalen-2-yl)anthracene
CID 102033937
2-(4-decoxyphenyl)-6-phenylmethoxynaphthalene
CID 139782099
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1,3,6,8-tetrakis(6-hexoxynaphthalen-2-yl)pyrene
CID 102054330
4-(6-butoxynaphthalen-2-yl)benzonitrile
CID 13450021
2-(6-decoxynaphthalen-2-yl)-5-(5-phenylthiophen-2-yl)thiophene
CID 101113264
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene
CID 56630470
5-bromo-2-(6-decoxynaphthalen-2-yl)pyrimidine
CID 139665367
2-ethoxy-6-[2-[4-(4-hexoxyphenyl)phenyl]ethynyl]naphthalene
CID 19912563

Frequently Asked Questions

What is the IUPAC name of 4-(6-octoxynaphthalen-2-yl)pyridin-1-ium tetrafluoroborate?
The IUPAC name of 4-(6-octoxynaphthalen-2-yl)pyridin-1-ium tetrafluoroborate (CID 87769794) is 4-(6-octoxynaphthalen-2-yl)pyridin-1-ium tetrafluoroborate.
What is the SMILES notation for 4-(6-octoxynaphthalen-2-yl)pyridin-1-ium tetrafluoroborate?
The canonical SMILES for 4-(6-octoxynaphthalen-2-yl)pyridin-1-ium tetrafluoroborate is CCCCCCCCOc1ccc2cc(-c3cc[nH+]cc3)ccc2c1.F[B-](F)(F)F.
What is the InChIKey of 4-(6-octoxynaphthalen-2-yl)pyridin-1-ium tetrafluoroborate?
The InChIKey is LSOAYYRTPHMFHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27NO.BF4/c1-2-3-4-5-6-7-16-25-23-11-10-21-17-20(8-9-22(21)18-23)19-12-14-24-15-13-19;2-1(3,4)5/h8-15,17-18H,2-7,16H2,1H3;/q;-1/p+1.
What are the key properties of 4-(6-octoxynaphthalen-2-yl)pyridin-1-ium tetrafluoroborate?
4-(6-octoxynaphthalen-2-yl)pyridin-1-ium tetrafluoroborate has a molecular weight of 421.29 g/mol, XLogP of 7.36, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-octoxynaphthalen-2-yl)pyridin-1-ium tetrafluoroborate is sourced from PubChem (CID 87769794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).