6,6-diethyl-10,12-difluoro-2-pentyl-9,11-bis(trifluoromethyl)pyrido[2,1-a][2]benzazepin-5-ium

C25H26F8N+ — CID 123943510

IUPAC6,6-diethyl-10,12-difluoro-2-pentyl-9,11-bis(trifluoromethyl)pyrido[2,1-a][2]benzazepin-5-ium
SMILESCCCCCc1cc[n+]2c(c1)-c1c(F)c(C(F)(F)F)c(F)c(C(F)(F)F)c1C=CC2(CC)CC
InChIInChI=1S/C25H26F8N/c1-4-7-8-9-15-11-13-34-17(14-15)18-16(10-12-23(34,5-2)6-3)19(24(28,29)30)22(27)20(21(18)26)25(31,32)33/h10-14H,4-9H2,1-3H3/q+1
InChIKeyZOFJRVCRSOICNH-UHFFFAOYSA-N
MW492.47 g/mol
LogP8.23
Rot. Bonds6

About 6,6-diethyl-10,12-difluoro-2-pentyl-9,11-bis(trifluoromethyl)pyrido[2,1-a][2]benzazepin-5-ium

6,6-diethyl-10,12-difluoro-2-pentyl-9,11-bis(trifluoromethyl)pyrido[2,1-a][2]benzazepin-5-ium (PubChem CID 123943510) has the molecular formula C25H26F8N+ and a molecular weight of 492.47 g/mol. Its IUPAC name is 6,6-diethyl-10,12-difluoro-2-pentyl-9,11-bis(trifluoromethyl)pyrido[2,1-a][2]benzazepin-5-ium.

Molecular Properties

Compound Name6,6-diethyl-10,12-difluoro-2-pentyl-9,11-bis(trifluoromethyl)pyrido[2,1-a][2]benzazepin-5-ium
PubChem CID123943510
Molecular FormulaC25H26F8N+
Molecular Weight492.47 g/mol
Exact Mass492.19
IUPAC Name6,6-diethyl-10,12-difluoro-2-pentyl-9,11-bis(trifluoromethyl)pyrido[2,1-a][2]benzazepin-5-ium
SMILESCCCCCc1cc[n+]2c(c1)-c1c(F)c(C(F)(F)F)c(F)c(C(F)(F)F)c1C=CC2(CC)CC
InChIInChI=1S/C25H26F8N/c1-4-7-8-9-15-11-13-34-17(14-15)18-16(10-12-23(34,5-2)6-3)19(24(28,29)30)22(27)20(21(18)26)25(31,32)33/h10-14H,4-9H2,1-3H3/q+1
InChIKeyZOFJRVCRSOICNH-UHFFFAOYSA-N
XLogP8.23
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.47
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6,6-diethyl-10,12-difluoro-2-pentyl-9,11-bis(trifluoromethyl)pyrido[2,1-a][2]benzazepin-5-ium with MolForge

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Related Compounds

8,8-diethyl-13-pentylisoquinolino[1,2-a][2]benzazepin-7-ium
CID 123584763
2-bromo-1-fluoro-4-pentylbenzene
CID 155293840
2-bromo-1-fluoro-4-undecylbenzene
CID 10958447
5-butyl-18,18-diethyl-15-(trifluoromethyl)-14,16,17-triaza-2,19-diazoniapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13,15-octaene
CID 123757547
6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3-difluoro-2-(trifluoromethyl)naphthalene
CID 139856361
2-[3,5-difluoro-4-(trifluoromethyl)phenyl]-7-heptyl-9,10-dihydrophenanthrene
CID 139883992
2-methyl-1,4-di(undecyl)pyridin-1-ium chloride
CID 71429960
1,3-difluoro-6-(4-pentylphenyl)-2-(trifluoromethyl)naphthalene
CID 139855742
1-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477
2-hexacosan-11-yl-3-undecan-2-yl-1H-imidazol-3-ium
CID 90948368
3-dodecan-2-yl-2-icosan-7-yl-1H-imidazol-3-ium
CID 90803256
2-hexacosan-13-yl-3-tridecan-2-yl-1H-imidazol-3-ium
CID 91560255

Frequently Asked Questions

What is the IUPAC name of 6,6-diethyl-10,12-difluoro-2-pentyl-9,11-bis(trifluoromethyl)pyrido[2,1-a][2]benzazepin-5-ium?
The IUPAC name of 6,6-diethyl-10,12-difluoro-2-pentyl-9,11-bis(trifluoromethyl)pyrido[2,1-a][2]benzazepin-5-ium (CID 123943510) is 6,6-diethyl-10,12-difluoro-2-pentyl-9,11-bis(trifluoromethyl)pyrido[2,1-a][2]benzazepin-5-ium.
What is the SMILES notation for 6,6-diethyl-10,12-difluoro-2-pentyl-9,11-bis(trifluoromethyl)pyrido[2,1-a][2]benzazepin-5-ium?
The canonical SMILES for 6,6-diethyl-10,12-difluoro-2-pentyl-9,11-bis(trifluoromethyl)pyrido[2,1-a][2]benzazepin-5-ium is CCCCCc1cc[n+]2c(c1)-c1c(F)c(C(F)(F)F)c(F)c(C(F)(F)F)c1C=CC2(CC)CC.
What is the InChIKey of 6,6-diethyl-10,12-difluoro-2-pentyl-9,11-bis(trifluoromethyl)pyrido[2,1-a][2]benzazepin-5-ium?
The InChIKey is ZOFJRVCRSOICNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F8N/c1-4-7-8-9-15-11-13-34-17(14-15)18-16(10-12-23(34,5-2)6-3)19(24(28,29)30)22(27)20(21(18)26)25(31,32)33/h10-14H,4-9H2,1-3H3/q+1.
What are the key properties of 6,6-diethyl-10,12-difluoro-2-pentyl-9,11-bis(trifluoromethyl)pyrido[2,1-a][2]benzazepin-5-ium?
6,6-diethyl-10,12-difluoro-2-pentyl-9,11-bis(trifluoromethyl)pyrido[2,1-a][2]benzazepin-5-ium has a molecular weight of 492.47 g/mol, XLogP of 8.23, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-diethyl-10,12-difluoro-2-pentyl-9,11-bis(trifluoromethyl)pyrido[2,1-a][2]benzazepin-5-ium is sourced from PubChem (CID 123943510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).