4-[2,4-bis(3,4-dimethoxyphenyl)-3-(1-ethylpyridin-1-ium-4-yl)cyclobutyl]-1-ethylpyridin-1-ium ditetrafluoroborate

C34H40B2F8N2O4 — CID 139198522

IUPAC4-[2,4-bis(3,4-dimethoxyphenyl)-3-(1-ethylpyridin-1-ium-4-yl)cyclobutyl]-1-ethylpyridin-1-ium ditetrafluoroborate
SMILESCC[n+]1ccc([C@H]2[C@H](c3ccc(OC)c(OC)c3)[C@@H](c3cc[n+](CC)cc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C34H40N2O4.2BF4/c1-7-35-17-13-23(14-18-35)31-33(25-9-11-27(37-3)29(21-25)39-5)32(24-15-19-36(8-2)20-16-24)34(31)26-10-12-28(38-4)30(22-26)40-6;2*2-1(3,4)5/h9-22,31-34H,7-8H2,1-6H3;;/q+2;2*-1/t31-,32+,33-,34+;;
InChIKeyKOVDILFDDNJPAB-LMZIECDHSA-N
MW714.31 g/mol
LogP8.38
Rot. Bonds10

About 4-[2,4-bis(3,4-dimethoxyphenyl)-3-(1-ethylpyridin-1-ium-4-yl)cyclobutyl]-1-ethylpyridin-1-ium ditetrafluoroborate

4-[2,4-bis(3,4-dimethoxyphenyl)-3-(1-ethylpyridin-1-ium-4-yl)cyclobutyl]-1-ethylpyridin-1-ium ditetrafluoroborate (PubChem CID 139198522) has the molecular formula C34H40B2F8N2O4 and a molecular weight of 714.31 g/mol. Its IUPAC name is 4-[2,4-bis(3,4-dimethoxyphenyl)-3-(1-ethylpyridin-1-ium-4-yl)cyclobutyl]-1-ethylpyridin-1-ium ditetrafluoroborate.

Molecular Properties

Compound Name4-[2,4-bis(3,4-dimethoxyphenyl)-3-(1-ethylpyridin-1-ium-4-yl)cyclobutyl]-1-ethylpyridin-1-ium ditetrafluoroborate
PubChem CID139198522
Molecular FormulaC34H40B2F8N2O4
Molecular Weight714.31 g/mol
Exact Mass714.30
IUPAC Name4-[2,4-bis(3,4-dimethoxyphenyl)-3-(1-ethylpyridin-1-ium-4-yl)cyclobutyl]-1-ethylpyridin-1-ium ditetrafluoroborate
SMILESCC[n+]1ccc([C@H]2[C@H](c3ccc(OC)c(OC)c3)[C@@H](c3cc[n+](CC)cc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1.F[B-](F)(F)F.F[B-](F)(F)F
InChIInChI=1S/C34H40N2O4.2BF4/c1-7-35-17-13-23(14-18-35)31-33(25-9-11-27(37-3)29(21-25)39-5)32(24-15-19-36(8-2)20-16-24)34(31)26-10-12-28(38-4)30(22-26)40-6;2*2-1(3,4)5/h9-22,31-34H,7-8H2,1-6H3;;/q+2;2*-1/t31-,32+,33-,34+;;
InChIKeyKOVDILFDDNJPAB-LMZIECDHSA-N
XLogP8.38
TPSA44.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.31
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 46243695
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Frequently Asked Questions

What is the IUPAC name of 4-[2,4-bis(3,4-dimethoxyphenyl)-3-(1-ethylpyridin-1-ium-4-yl)cyclobutyl]-1-ethylpyridin-1-ium ditetrafluoroborate?
The IUPAC name of 4-[2,4-bis(3,4-dimethoxyphenyl)-3-(1-ethylpyridin-1-ium-4-yl)cyclobutyl]-1-ethylpyridin-1-ium ditetrafluoroborate (CID 139198522) is 4-[2,4-bis(3,4-dimethoxyphenyl)-3-(1-ethylpyridin-1-ium-4-yl)cyclobutyl]-1-ethylpyridin-1-ium ditetrafluoroborate.
What is the SMILES notation for 4-[2,4-bis(3,4-dimethoxyphenyl)-3-(1-ethylpyridin-1-ium-4-yl)cyclobutyl]-1-ethylpyridin-1-ium ditetrafluoroborate?
The canonical SMILES for 4-[2,4-bis(3,4-dimethoxyphenyl)-3-(1-ethylpyridin-1-ium-4-yl)cyclobutyl]-1-ethylpyridin-1-ium ditetrafluoroborate is CC[n+]1ccc([C@H]2[C@H](c3ccc(OC)c(OC)c3)[C@@H](c3cc[n+](CC)cc3)[C@@H]2c2ccc(OC)c(OC)c2)cc1.F[B-](F)(F)F.F[B-](F)(F)F.
What is the InChIKey of 4-[2,4-bis(3,4-dimethoxyphenyl)-3-(1-ethylpyridin-1-ium-4-yl)cyclobutyl]-1-ethylpyridin-1-ium ditetrafluoroborate?
The InChIKey is KOVDILFDDNJPAB-LMZIECDHSA-N. The full InChI is InChI=1S/C34H40N2O4.2BF4/c1-7-35-17-13-23(14-18-35)31-33(25-9-11-27(37-3)29(21-25)39-5)32(24-15-19-36(8-2)20-16-24)34(31)26-10-12-28(38-4)30(22-26)40-6;2*2-1(3,4)5/h9-22,31-34H,7-8H2,1-6H3;;/q+2;2*-1/t31-,32+,33-,34+;;.
What are the key properties of 4-[2,4-bis(3,4-dimethoxyphenyl)-3-(1-ethylpyridin-1-ium-4-yl)cyclobutyl]-1-ethylpyridin-1-ium ditetrafluoroborate?
4-[2,4-bis(3,4-dimethoxyphenyl)-3-(1-ethylpyridin-1-ium-4-yl)cyclobutyl]-1-ethylpyridin-1-ium ditetrafluoroborate has a molecular weight of 714.31 g/mol, XLogP of 8.38, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-bis(3,4-dimethoxyphenyl)-3-(1-ethylpyridin-1-ium-4-yl)cyclobutyl]-1-ethylpyridin-1-ium ditetrafluoroborate is sourced from PubChem (CID 139198522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).