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

C36H44F6N6O6S2 — CID 139112600

IUPACbis(3-methyl-4,5-dipropylimidazo[1,2-a][1,6]naphthyridin-3-ium);bis(trifluoromethanesulfonate)
SMILESCCCc1c(CCC)c2n(cc[n+]2C)c2ccncc12.CCCc1c(CCC)c2n(cc[n+]2C)c2ccncc12.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C17H22N3.2CHF3O3S/c2*1-4-6-13-14(7-5-2)17-19(3)10-11-20(17)16-8-9-18-12-15(13)16;2*2-1(3,4)8(5,6)7/h2*8-12H,4-7H2,1-3H3;2*(H,5,6,7)/q2*+1;;/p-2
InChIKeyWUZSNNMSEAOXAY-UHFFFAOYSA-L
MW834.91 g/mol
LogP6.54
Rot. Bonds8

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

bis(3-methyl-4,5-dipropylimidazo[1,2-a][1,6]naphthyridin-3-ium);bis(trifluoromethanesulfonate) (PubChem CID 139112600) has the molecular formula C36H44F6N6O6S2 and a molecular weight of 834.91 g/mol. Its IUPAC name is bis(3-methyl-4,5-dipropylimidazo[1,2-a][1,6]naphthyridin-3-ium);bis(trifluoromethanesulfonate).

Molecular Properties

Compound Namebis(3-methyl-4,5-dipropylimidazo[1,2-a][1,6]naphthyridin-3-ium);bis(trifluoromethanesulfonate)
PubChem CID139112600
Molecular FormulaC36H44F6N6O6S2
Molecular Weight834.91 g/mol
Exact Mass834.27
IUPAC Namebis(3-methyl-4,5-dipropylimidazo[1,2-a][1,6]naphthyridin-3-ium);bis(trifluoromethanesulfonate)
SMILESCCCc1c(CCC)c2n(cc[n+]2C)c2ccncc12.CCCc1c(CCC)c2n(cc[n+]2C)c2ccncc12.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C17H22N3.2CHF3O3S/c2*1-4-6-13-14(7-5-2)17-19(3)10-11-20(17)16-8-9-18-12-15(13)16;2*2-1(3,4)8(5,6)7/h2*8-12H,4-7H2,1-3H3;2*(H,5,6,7)/q2*+1;;/p-2
InChIKeyWUZSNNMSEAOXAY-UHFFFAOYSA-L
XLogP6.54
TPSA156.76 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.91
LogP ≤ 56.54
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

2-Methyl-4-[7-[6-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]imidazo[1,2-a]pyridin-3-yl]quinoline
CID 139326708
US9725449, Example 264
CID 122686605
4-[4-(2-Methylimidazo[1,2-a]pyridin-7-yl)piperazin-1-yl]isoquinoline
CID 155540819
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
1-{5-[3-(4-Fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]pyridin-2-yl}-4-methanesulfonylpiperazine
CID 86267968
US9670204, 187 2-ethyl-N-(4-(4-fluorophenyl)pyrimidin-2-yl)-N-methyl-6-(1-(methylsulfonyl)-1,2,3,6-tetrahydropyridin-4-yl)imidazo[1,2-a]pyridin-3-amine
CID 90420988
8-[2-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-4-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazine 2,2-dioxide
CID 139344350
3-[4-[(3S,5R)-3,5-dimethyl-4-methylsulfonylpiperazin-1-yl]pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 139344401
3-[4-(3,3-Dimethyl-4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]-6-(trifluoromethyl)imidazo[1,2-a]pyridine
CID 139344803

Frequently Asked Questions

What is the IUPAC name of bis(3-methyl-4,5-dipropylimidazo[1,2-a][1,6]naphthyridin-3-ium);bis(trifluoromethanesulfonate)?
The IUPAC name of bis(3-methyl-4,5-dipropylimidazo[1,2-a][1,6]naphthyridin-3-ium);bis(trifluoromethanesulfonate) (CID 139112600) is bis(3-methyl-4,5-dipropylimidazo[1,2-a][1,6]naphthyridin-3-ium);bis(trifluoromethanesulfonate).
What is the SMILES notation for bis(3-methyl-4,5-dipropylimidazo[1,2-a][1,6]naphthyridin-3-ium);bis(trifluoromethanesulfonate)?
The canonical SMILES for bis(3-methyl-4,5-dipropylimidazo[1,2-a][1,6]naphthyridin-3-ium);bis(trifluoromethanesulfonate) is CCCc1c(CCC)c2n(cc[n+]2C)c2ccncc12.CCCc1c(CCC)c2n(cc[n+]2C)c2ccncc12.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(3-methyl-4,5-dipropylimidazo[1,2-a][1,6]naphthyridin-3-ium);bis(trifluoromethanesulfonate)?
The InChIKey is WUZSNNMSEAOXAY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C17H22N3.2CHF3O3S/c2*1-4-6-13-14(7-5-2)17-19(3)10-11-20(17)16-8-9-18-12-15(13)16;2*2-1(3,4)8(5,6)7/h2*8-12H,4-7H2,1-3H3;2*(H,5,6,7)/q2*+1;;/p-2.
What are the key properties of bis(3-methyl-4,5-dipropylimidazo[1,2-a][1,6]naphthyridin-3-ium);bis(trifluoromethanesulfonate)?
bis(3-methyl-4,5-dipropylimidazo[1,2-a][1,6]naphthyridin-3-ium);bis(trifluoromethanesulfonate) has a molecular weight of 834.91 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methyl-4,5-dipropylimidazo[1,2-a][1,6]naphthyridin-3-ium);bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139112600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).