7,8-diethyl-8-methyl-7-[2-[9-methyl-3-(5-methylpyrido[2,3-b]pyrazin-5-ium-6-yl)carbazol-2-yl]ethyl]-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene

C39H38F3N7+2 — CID 123746536

IUPAC7,8-diethyl-8-methyl-7-[2-[9-methyl-3-(5-methylpyrido[2,3-b]pyrazin-5-ium-6-yl)carbazol-2-yl]ethyl]-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene
SMILESCCC1(CCc2cc3c(cc2-c2ccc4nccnc4[n+]2C)c2ccccc2n3C)n2nc(C(F)(F)F)cc2-c2cccc[n+]2C1(C)CC
InChIInChI=1S/C39H38F3N7/c1-6-37(3)38(7-2,49-34(24-35(45-49)39(40,41)42)32-14-10-11-21-48(32)37)18-17-25-22-33-28(26-12-8-9-13-30(26)46(33)4)23-27(25)31-16-15-29-36(47(31)5)44-20-19-43-29/h8-16,19-24H,6-7,17-18H2,1-5H3/q+2
InChIKeyWMXYLKCGEHHOTP-UHFFFAOYSA-N
MW661.78 g/mol
LogP7.81
Rot. Bonds6

About 7,8-diethyl-8-methyl-7-[2-[9-methyl-3-(5-methylpyrido[2,3-b]pyrazin-5-ium-6-yl)carbazol-2-yl]ethyl]-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene

7,8-diethyl-8-methyl-7-[2-[9-methyl-3-(5-methylpyrido[2,3-b]pyrazin-5-ium-6-yl)carbazol-2-yl]ethyl]-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene (PubChem CID 123746536) has the molecular formula C39H38F3N7+2 and a molecular weight of 661.78 g/mol. Its IUPAC name is 7,8-diethyl-8-methyl-7-[2-[9-methyl-3-(5-methylpyrido[2,3-b]pyrazin-5-ium-6-yl)carbazol-2-yl]ethyl]-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene.

Molecular Properties

Compound Name7,8-diethyl-8-methyl-7-[2-[9-methyl-3-(5-methylpyrido[2,3-b]pyrazin-5-ium-6-yl)carbazol-2-yl]ethyl]-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene
PubChem CID123746536
Molecular FormulaC39H38F3N7+2
Molecular Weight661.78 g/mol
Exact Mass661.31
IUPAC Name7,8-diethyl-8-methyl-7-[2-[9-methyl-3-(5-methylpyrido[2,3-b]pyrazin-5-ium-6-yl)carbazol-2-yl]ethyl]-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene
SMILESCCC1(CCc2cc3c(cc2-c2ccc4nccnc4[n+]2C)c2ccccc2n3C)n2nc(C(F)(F)F)cc2-c2cccc[n+]2C1(C)CC
InChIInChI=1S/C39H38F3N7/c1-6-37(3)38(7-2,49-34(24-35(45-49)39(40,41)42)32-14-10-11-21-48(32)37)18-17-25-22-33-28(26-12-8-9-13-30(26)46(33)4)23-27(25)31-16-15-29-36(47(31)5)44-20-19-43-29/h8-16,19-24H,6-7,17-18H2,1-5H3/q+2
InChIKeyWMXYLKCGEHHOTP-UHFFFAOYSA-N
XLogP7.81
TPSA56.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.78
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7,8-diethyl-8-methyl-7-[2-[9-methyl-3-(5-methylpyrido[2,3-b]pyrazin-5-ium-6-yl)carbazol-2-yl]ethyl]-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7,8-diethyl-8-methyl-7-[2-[9-methyl-3-(5-methylpyrido[2,3-b]pyrazin-5-ium-6-yl)carbazol-2-yl]ethyl]-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene?
The IUPAC name of 7,8-diethyl-8-methyl-7-[2-[9-methyl-3-(5-methylpyrido[2,3-b]pyrazin-5-ium-6-yl)carbazol-2-yl]ethyl]-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene (CID 123746536) is 7,8-diethyl-8-methyl-7-[2-[9-methyl-3-(5-methylpyrido[2,3-b]pyrazin-5-ium-6-yl)carbazol-2-yl]ethyl]-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene.
What is the SMILES notation for 7,8-diethyl-8-methyl-7-[2-[9-methyl-3-(5-methylpyrido[2,3-b]pyrazin-5-ium-6-yl)carbazol-2-yl]ethyl]-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene?
The canonical SMILES for 7,8-diethyl-8-methyl-7-[2-[9-methyl-3-(5-methylpyrido[2,3-b]pyrazin-5-ium-6-yl)carbazol-2-yl]ethyl]-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene is CCC1(CCc2cc3c(cc2-c2ccc4nccnc4[n+]2C)c2ccccc2n3C)n2nc(C(F)(F)F)cc2-c2cccc[n+]2C1(C)CC.
What is the InChIKey of 7,8-diethyl-8-methyl-7-[2-[9-methyl-3-(5-methylpyrido[2,3-b]pyrazin-5-ium-6-yl)carbazol-2-yl]ethyl]-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene?
The InChIKey is WMXYLKCGEHHOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F3N7/c1-6-37(3)38(7-2,49-34(24-35(45-49)39(40,41)42)32-14-10-11-21-48(32)37)18-17-25-22-33-28(26-12-8-9-13-30(26)46(33)4)23-27(25)31-16-15-29-36(47(31)5)44-20-19-43-29/h8-16,19-24H,6-7,17-18H2,1-5H3/q+2.
What are the key properties of 7,8-diethyl-8-methyl-7-[2-[9-methyl-3-(5-methylpyrido[2,3-b]pyrazin-5-ium-6-yl)carbazol-2-yl]ethyl]-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene?
7,8-diethyl-8-methyl-7-[2-[9-methyl-3-(5-methylpyrido[2,3-b]pyrazin-5-ium-6-yl)carbazol-2-yl]ethyl]-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene has a molecular weight of 661.78 g/mol, XLogP of 7.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-diethyl-8-methyl-7-[2-[9-methyl-3-(5-methylpyrido[2,3-b]pyrazin-5-ium-6-yl)carbazol-2-yl]ethyl]-4-(trifluoromethyl)-5,6-diaza-9-azoniatricyclo[7.4.0.02,6]trideca-1(13),2,4,9,11-pentaene is sourced from PubChem (CID 123746536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).