1-[7,7-diethyl-3-methyl-4-(trifluoromethyl)-5,6-diaza-3,10-diazoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,8,10,12-hexaen-9-yl]-2-(3-ethenyl-2-pyridinyl)-3-methyl-1H-[1]benzothiolo[3,2-f]isoindol-2-ium

C38H34F3N6S+3 — CID 123840877

IUPAC1-[7,7-diethyl-3-methyl-4-(trifluoromethyl)-5,6-diaza-3,10-diazoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,8,10,12-hexaen-9-yl]-2-(3-ethenyl-2-pyridinyl)-3-methyl-1H-[1]benzothiolo[3,2-f]isoindol-2-ium
SMILESC=Cc1cccnc1[N+]1=C(C)c2cc3c(cc2C1C1=CC(CC)(CC)n2nc(C(F)(F)F)[n+](C)c2-c2cccc[n+]21)sc1ccccc13
InChIInChI=1S/C38H34F3N6S/c1-6-24-14-13-18-42-34(24)46-23(4)26-20-27-25-15-9-10-17-31(25)48-32(27)21-28(26)33(46)30-22-37(7-2,8-3)47-35(29-16-11-12-19-45(29)30)44(5)36(43-47)38(39,40)41/h6,9-22,33H,1,7-8H2,2-5H3/q+3
InChIKeyXHAXFQHIJCHGJB-UHFFFAOYSA-N
MW663.79 g/mol
LogP8.36
Rot. Bonds5

About 1-[7,7-diethyl-3-methyl-4-(trifluoromethyl)-5,6-diaza-3,10-diazoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,8,10,12-hexaen-9-yl]-2-(3-ethenyl-2-pyridinyl)-3-methyl-1H-[1]benzothiolo[3,2-f]isoindol-2-ium

1-[7,7-diethyl-3-methyl-4-(trifluoromethyl)-5,6-diaza-3,10-diazoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,8,10,12-hexaen-9-yl]-2-(3-ethenyl-2-pyridinyl)-3-methyl-1H-[1]benzothiolo[3,2-f]isoindol-2-ium (PubChem CID 123840877) has the molecular formula C38H34F3N6S+3 and a molecular weight of 663.79 g/mol. Its IUPAC name is 1-[7,7-diethyl-3-methyl-4-(trifluoromethyl)-5,6-diaza-3,10-diazoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,8,10,12-hexaen-9-yl]-2-(3-ethenyl-2-pyridinyl)-3-methyl-1H-[1]benzothiolo[3,2-f]isoindol-2-ium.

Molecular Properties

Compound Name1-[7,7-diethyl-3-methyl-4-(trifluoromethyl)-5,6-diaza-3,10-diazoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,8,10,12-hexaen-9-yl]-2-(3-ethenyl-2-pyridinyl)-3-methyl-1H-[1]benzothiolo[3,2-f]isoindol-2-ium
PubChem CID123840877
Molecular FormulaC38H34F3N6S+3
Molecular Weight663.79 g/mol
Exact Mass663.25
IUPAC Name1-[7,7-diethyl-3-methyl-4-(trifluoromethyl)-5,6-diaza-3,10-diazoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,8,10,12-hexaen-9-yl]-2-(3-ethenyl-2-pyridinyl)-3-methyl-1H-[1]benzothiolo[3,2-f]isoindol-2-ium
SMILESC=Cc1cccnc1[N+]1=C(C)c2cc3c(cc2C1C1=CC(CC)(CC)n2nc(C(F)(F)F)[n+](C)c2-c2cccc[n+]21)sc1ccccc13
InChIInChI=1S/C38H34F3N6S/c1-6-24-14-13-18-42-34(24)46-23(4)26-20-27-25-15-9-10-17-31(25)48-32(27)21-28(26)33(46)30-22-37(7-2,8-3)47-35(29-16-11-12-19-45(29)30)44(5)36(43-47)38(39,40)41/h6,9-22,33H,1,7-8H2,2-5H3/q+3
InChIKeyXHAXFQHIJCHGJB-UHFFFAOYSA-N
XLogP8.36
TPSA41.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.79
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[7,7-diethyl-3-methyl-4-(trifluoromethyl)-5,6-diaza-3,10-diazoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,8,10,12-hexaen-9-yl]-2-(3-ethenyl-2-pyridinyl)-3-methyl-1H-[1]benzothiolo[3,2-f]isoindol-2-ium with MolForge

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Related Compounds

MOR agonist-4
CID 172418986
2-[5-[(E)-2-[4-methyl-3-(trifluoromethyl)phenyl]ethenyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 176556157
2-[5-(2-Naphthalen-2-ylethyl)-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 177659057
3-Methyl-2-[5-[2-[4-methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 177660206
4-[5-[2-[4-Methyl-3-(trifluoromethyl)phenyl]ethyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyrimidine
CID 177660432
2-[5-[[4-Methyl-3-(trifluoromethyl)phenyl]methylsulfanyl]-4-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyridine
CID 46245530
12-[9,9-Diethyl-4-(trifluoromethyl)-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-7-yl]-16-thia-6,9-diaza-11-azoniahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
CID 123608329
14-[9,9-Diethyl-4-(trifluoromethyl)-3,5,6-triaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaen-7-yl]-9-thia-17,20-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 123682485
14-[6-Ethenyl-9-[[2-[2-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]pyridin-1-ium-1-yl]methyl]-7-prop-1-enyl-20-thia-8-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaen-9-yl]-3-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 123765260
8-Butyl-14-[2-[7,8-diethyl-7-methyl-4-(trifluoromethyl)-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-yl]ethyl]-22-methyl-3-thia-15-azoniahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 123807360
14-[9,9-Diethyl-4-(trifluoromethyl)-5,6-diaza-10-azoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,7,10,12-hexaen-8-yl]-9-thia-17,22-diaza-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16(21),17,19-decaene
CID 123861508
14-[7,7-Diethyl-4-(trifluoromethyl)-3,5,6-triaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaen-8-ylidene]-22-methyl-9-thia-15-azoniahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 123890507

Frequently Asked Questions

What is the IUPAC name of 1-[7,7-diethyl-3-methyl-4-(trifluoromethyl)-5,6-diaza-3,10-diazoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,8,10,12-hexaen-9-yl]-2-(3-ethenyl-2-pyridinyl)-3-methyl-1H-[1]benzothiolo[3,2-f]isoindol-2-ium?
The IUPAC name of 1-[7,7-diethyl-3-methyl-4-(trifluoromethyl)-5,6-diaza-3,10-diazoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,8,10,12-hexaen-9-yl]-2-(3-ethenyl-2-pyridinyl)-3-methyl-1H-[1]benzothiolo[3,2-f]isoindol-2-ium (CID 123840877) is 1-[7,7-diethyl-3-methyl-4-(trifluoromethyl)-5,6-diaza-3,10-diazoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,8,10,12-hexaen-9-yl]-2-(3-ethenyl-2-pyridinyl)-3-methyl-1H-[1]benzothiolo[3,2-f]isoindol-2-ium.
What is the SMILES notation for 1-[7,7-diethyl-3-methyl-4-(trifluoromethyl)-5,6-diaza-3,10-diazoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,8,10,12-hexaen-9-yl]-2-(3-ethenyl-2-pyridinyl)-3-methyl-1H-[1]benzothiolo[3,2-f]isoindol-2-ium?
The canonical SMILES for 1-[7,7-diethyl-3-methyl-4-(trifluoromethyl)-5,6-diaza-3,10-diazoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,8,10,12-hexaen-9-yl]-2-(3-ethenyl-2-pyridinyl)-3-methyl-1H-[1]benzothiolo[3,2-f]isoindol-2-ium is C=Cc1cccnc1[N+]1=C(C)c2cc3c(cc2C1C1=CC(CC)(CC)n2nc(C(F)(F)F)[n+](C)c2-c2cccc[n+]21)sc1ccccc13.
What is the InChIKey of 1-[7,7-diethyl-3-methyl-4-(trifluoromethyl)-5,6-diaza-3,10-diazoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,8,10,12-hexaen-9-yl]-2-(3-ethenyl-2-pyridinyl)-3-methyl-1H-[1]benzothiolo[3,2-f]isoindol-2-ium?
The InChIKey is XHAXFQHIJCHGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34F3N6S/c1-6-24-14-13-18-42-34(24)46-23(4)26-20-27-25-15-9-10-17-31(25)48-32(27)21-28(26)33(46)30-22-37(7-2,8-3)47-35(29-16-11-12-19-45(29)30)44(5)36(43-47)38(39,40)41/h6,9-22,33H,1,7-8H2,2-5H3/q+3.
What are the key properties of 1-[7,7-diethyl-3-methyl-4-(trifluoromethyl)-5,6-diaza-3,10-diazoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,8,10,12-hexaen-9-yl]-2-(3-ethenyl-2-pyridinyl)-3-methyl-1H-[1]benzothiolo[3,2-f]isoindol-2-ium?
1-[7,7-diethyl-3-methyl-4-(trifluoromethyl)-5,6-diaza-3,10-diazoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,8,10,12-hexaen-9-yl]-2-(3-ethenyl-2-pyridinyl)-3-methyl-1H-[1]benzothiolo[3,2-f]isoindol-2-ium has a molecular weight of 663.79 g/mol, XLogP of 8.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7,7-diethyl-3-methyl-4-(trifluoromethyl)-5,6-diaza-3,10-diazoniatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,8,10,12-hexaen-9-yl]-2-(3-ethenyl-2-pyridinyl)-3-methyl-1H-[1]benzothiolo[3,2-f]isoindol-2-ium is sourced from PubChem (CID 123840877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).