N,N-dihexyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline tetrafluoroborate

C28H39BF4N2S — CID 87095523

IUPACN,N-dihexyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline tetrafluoroborate
SMILESCCCCCCN(CCCCCC)c1ccc(-c2ccc(-c3cc[n+](C)cc3)s2)cc1.F[B-](F)(F)F
InChIInChI=1S/C28H39N2S.BF4/c1-4-6-8-10-20-30(21-11-9-7-5-2)26-14-12-24(13-15-26)27-16-17-28(31-27)25-18-22-29(3)23-19-25;2-1(3,4)5/h12-19,22-23H,4-11,20-21H2,1-3H3;/q+1;-1
InChIKeyXMKHFBMWGVMCIK-UHFFFAOYSA-N
MW522.51 g/mol
LogP9.17
Rot. Bonds13

About N,N-dihexyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline tetrafluoroborate

N,N-dihexyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline tetrafluoroborate (PubChem CID 87095523) has the molecular formula C28H39BF4N2S and a molecular weight of 522.51 g/mol. Its IUPAC name is N,N-dihexyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline tetrafluoroborate.

Molecular Properties

Compound NameN,N-dihexyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline tetrafluoroborate
PubChem CID87095523
Molecular FormulaC28H39BF4N2S
Molecular Weight522.51 g/mol
Exact Mass522.29
IUPAC NameN,N-dihexyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline tetrafluoroborate
SMILESCCCCCCN(CCCCCC)c1ccc(-c2ccc(-c3cc[n+](C)cc3)s2)cc1.F[B-](F)(F)F
InChIInChI=1S/C28H39N2S.BF4/c1-4-6-8-10-20-30(21-11-9-7-5-2)26-14-12-24(13-15-26)27-16-17-28(31-27)25-18-22-29(3)23-19-25;2-1(3,4)5/h12-19,22-23H,4-11,20-21H2,1-3H3;/q+1;-1
InChIKeyXMKHFBMWGVMCIK-UHFFFAOYSA-N
XLogP9.17
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.51
LogP ≤ 59.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dihexyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline tetrafluoroborate?
The IUPAC name of N,N-dihexyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline tetrafluoroborate (CID 87095523) is N,N-dihexyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline tetrafluoroborate.
What is the SMILES notation for N,N-dihexyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline tetrafluoroborate?
The canonical SMILES for N,N-dihexyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline tetrafluoroborate is CCCCCCN(CCCCCC)c1ccc(-c2ccc(-c3cc[n+](C)cc3)s2)cc1.F[B-](F)(F)F.
What is the InChIKey of N,N-dihexyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline tetrafluoroborate?
The InChIKey is XMKHFBMWGVMCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N2S.BF4/c1-4-6-8-10-20-30(21-11-9-7-5-2)26-14-12-24(13-15-26)27-16-17-28(31-27)25-18-22-29(3)23-19-25;2-1(3,4)5/h12-19,22-23H,4-11,20-21H2,1-3H3;/q+1;-1.
What are the key properties of N,N-dihexyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline tetrafluoroborate?
N,N-dihexyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline tetrafluoroborate has a molecular weight of 522.51 g/mol, XLogP of 9.17, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dihexyl-4-[5-(1-methylpyridin-1-ium-4-yl)thiophen-2-yl]aniline tetrafluoroborate is sourced from PubChem (CID 87095523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).