bis(3-butyl-4,5-diphenylimidazo[1,2-a][1,6]naphthyridin-3-ium);bis(trifluoromethanesulfonate)

C54H48F6N6O6S2 — CID 139112601

IUPACbis(3-butyl-4,5-diphenylimidazo[1,2-a][1,6]naphthyridin-3-ium);bis(trifluoromethanesulfonate)
SMILESCCCC[n+]1ccn2c3ccncc3c(-c3ccccc3)c(-c3ccccc3)c21.CCCC[n+]1ccn2c3ccncc3c(-c3ccccc3)c(-c3ccccc3)c21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C26H24N3.2CHF3O3S/c2*1-2-3-16-28-17-18-29-23-14-15-27-19-22(23)24(20-10-6-4-7-11-20)25(26(28)29)21-12-8-5-9-13-21;2*2-1(3,4)8(5,6)7/h2*4-15,17-19H,2-3,16H2,1H3;2*(H,5,6,7)/q2*+1;;/p-2
InChIKeyVJWWSKMFAKSTOV-UHFFFAOYSA-L
MW1055.14 g/mol
LogP11.92
Rot. Bonds10

About bis(3-butyl-4,5-diphenylimidazo[1,2-a][1,6]naphthyridin-3-ium);bis(trifluoromethanesulfonate)

bis(3-butyl-4,5-diphenylimidazo[1,2-a][1,6]naphthyridin-3-ium);bis(trifluoromethanesulfonate) (PubChem CID 139112601) has the molecular formula C54H48F6N6O6S2 and a molecular weight of 1055.14 g/mol. Its IUPAC name is bis(3-butyl-4,5-diphenylimidazo[1,2-a][1,6]naphthyridin-3-ium);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namebis(3-butyl-4,5-diphenylimidazo[1,2-a][1,6]naphthyridin-3-ium);bis(trifluoromethanesulfonate)
PubChem CID139112601
Molecular FormulaC54H48F6N6O6S2
Molecular Weight1055.14 g/mol
Exact Mass1054.30
IUPAC Namebis(3-butyl-4,5-diphenylimidazo[1,2-a][1,6]naphthyridin-3-ium);bis(trifluoromethanesulfonate)
SMILESCCCC[n+]1ccn2c3ccncc3c(-c3ccccc3)c(-c3ccccc3)c21.CCCC[n+]1ccn2c3ccncc3c(-c3ccccc3)c(-c3ccccc3)c21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C26H24N3.2CHF3O3S/c2*1-2-3-16-28-17-18-29-23-14-15-27-19-22(23)24(20-10-6-4-7-11-20)25(26(28)29)21-12-8-5-9-13-21;2*2-1(3,4)8(5,6)7/h2*4-15,17-19H,2-3,16H2,1H3;2*(H,5,6,7)/q2*+1;;/p-2
InChIKeyVJWWSKMFAKSTOV-UHFFFAOYSA-L
XLogP11.92
TPSA156.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001055.14
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

7,12-Bis(4-benzylpiperazin-1-yl)-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
CID 10553922
2-Methyl-4-[7-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]quinoline
CID 139326708
2-Methyl-4-[7-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]-6-(trifluoromethyl)quinoline
CID 139326716
US9725449, Example 264
CID 122686605
6-Fluoro-2-methyl-4-[7-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]quinoline
CID 162658269
7-Fluoro-2-methyl-4-[7-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]quinoline
CID 162666235
6,8-Difluoro-2-methyl-4-[7-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]quinoline
CID 162671251
6-Fluoro-4-[7-[4-(4-methylpiperazin-1-yl)phenyl]imidazo[1,2-a]pyridin-3-yl]quinoline
CID 162673432
8-(4-methylcyclohexyl)-N-[6-(3,3,3-trifluoropropyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 66548891
8-(4-methylcyclohexyl)-N-[6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 66549073
2-[2-(6-Fluoro-1,8-naphthyridin-2-yl)ethyl]-3-methylimidazo[2,1-f][1,6]naphthyridine
CID 70115623
3-Methyl-2-[2-[6-(trifluoromethyl)-1,8-naphthyridin-2-yl]ethyl]imidazo[2,1-f][1,6]naphthyridine
CID 70649343

Frequently Asked Questions

What is the IUPAC name of bis(3-butyl-4,5-diphenylimidazo[1,2-a][1,6]naphthyridin-3-ium);bis(trifluoromethanesulfonate)?
The IUPAC name of bis(3-butyl-4,5-diphenylimidazo[1,2-a][1,6]naphthyridin-3-ium);bis(trifluoromethanesulfonate) (CID 139112601) is bis(3-butyl-4,5-diphenylimidazo[1,2-a][1,6]naphthyridin-3-ium);bis(trifluoromethanesulfonate).
What is the SMILES notation for bis(3-butyl-4,5-diphenylimidazo[1,2-a][1,6]naphthyridin-3-ium);bis(trifluoromethanesulfonate)?
The canonical SMILES for bis(3-butyl-4,5-diphenylimidazo[1,2-a][1,6]naphthyridin-3-ium);bis(trifluoromethanesulfonate) is CCCC[n+]1ccn2c3ccncc3c(-c3ccccc3)c(-c3ccccc3)c21.CCCC[n+]1ccn2c3ccncc3c(-c3ccccc3)c(-c3ccccc3)c21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(3-butyl-4,5-diphenylimidazo[1,2-a][1,6]naphthyridin-3-ium);bis(trifluoromethanesulfonate)?
The InChIKey is VJWWSKMFAKSTOV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C26H24N3.2CHF3O3S/c2*1-2-3-16-28-17-18-29-23-14-15-27-19-22(23)24(20-10-6-4-7-11-20)25(26(28)29)21-12-8-5-9-13-21;2*2-1(3,4)8(5,6)7/h2*4-15,17-19H,2-3,16H2,1H3;2*(H,5,6,7)/q2*+1;;/p-2.
What are the key properties of bis(3-butyl-4,5-diphenylimidazo[1,2-a][1,6]naphthyridin-3-ium);bis(trifluoromethanesulfonate)?
bis(3-butyl-4,5-diphenylimidazo[1,2-a][1,6]naphthyridin-3-ium);bis(trifluoromethanesulfonate) has a molecular weight of 1055.14 g/mol, XLogP of 11.92, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-butyl-4,5-diphenylimidazo[1,2-a][1,6]naphthyridin-3-ium);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139112601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).