4-butyl-9,9,15-triethyl-20,20-dimethyl-11-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene

C42H49F3N4+2 — CID 91164245

IUPAC4-butyl-9,9,15-triethyl-20,20-dimethyl-11-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene
SMILESCCCCc1ccc2c3c4[n+](ccc13)C(CC)(CC)CC(C[n+]1ccccc1-c1cc(C(F)(F)F)nn1C)c1ccc(CC)c(c1-4)C2(C)C
InChIInChI=1S/C42H49F3N4/c1-8-12-15-28-18-20-32-36-31(28)21-23-49-39(36)37-30(19-17-27(9-2)38(37)40(32,5)6)29(25-41(49,10-3)11-4)26-48-22-14-13-16-33(48)34-24-35(42(43,44)45)46-47(34)7/h13-14,16-24,29H,8-12,15,25-26H2,1-7H3/q+2
InChIKeyITDLSRMMQUVHKS-UHFFFAOYSA-N
MW666.88 g/mol
LogP9.75
Rot. Bonds9

About 4-butyl-9,9,15-triethyl-20,20-dimethyl-11-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene

4-butyl-9,9,15-triethyl-20,20-dimethyl-11-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene (PubChem CID 91164245) has the molecular formula C42H49F3N4+2 and a molecular weight of 666.88 g/mol. Its IUPAC name is 4-butyl-9,9,15-triethyl-20,20-dimethyl-11-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene.

Molecular Properties

Compound Name4-butyl-9,9,15-triethyl-20,20-dimethyl-11-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene
PubChem CID91164245
Molecular FormulaC42H49F3N4+2
Molecular Weight666.88 g/mol
Exact Mass666.39
IUPAC Name4-butyl-9,9,15-triethyl-20,20-dimethyl-11-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene
SMILESCCCCc1ccc2c3c4[n+](ccc13)C(CC)(CC)CC(C[n+]1ccccc1-c1cc(C(F)(F)F)nn1C)c1ccc(CC)c(c1-4)C2(C)C
InChIInChI=1S/C42H49F3N4/c1-8-12-15-28-18-20-32-36-31(28)21-23-49-39(36)37-30(19-17-27(9-2)38(37)40(32,5)6)29(25-41(49,10-3)11-4)26-48-22-14-13-16-33(48)34-24-35(42(43,44)45)46-47(34)7/h13-14,16-24,29H,8-12,15,25-26H2,1-7H3/q+2
InChIKeyITDLSRMMQUVHKS-UHFFFAOYSA-N
XLogP9.75
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.88
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-butyl-9,9,15-triethyl-20,20-dimethyl-11-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-9,9,15-triethyl-20,20-dimethyl-11-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene?
The IUPAC name of 4-butyl-9,9,15-triethyl-20,20-dimethyl-11-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene (CID 91164245) is 4-butyl-9,9,15-triethyl-20,20-dimethyl-11-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene.
What is the SMILES notation for 4-butyl-9,9,15-triethyl-20,20-dimethyl-11-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene?
The canonical SMILES for 4-butyl-9,9,15-triethyl-20,20-dimethyl-11-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene is CCCCc1ccc2c3c4[n+](ccc13)C(CC)(CC)CC(C[n+]1ccccc1-c1cc(C(F)(F)F)nn1C)c1ccc(CC)c(c1-4)C2(C)C.
What is the InChIKey of 4-butyl-9,9,15-triethyl-20,20-dimethyl-11-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene?
The InChIKey is ITDLSRMMQUVHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49F3N4/c1-8-12-15-28-18-20-32-36-31(28)21-23-49-39(36)37-30(19-17-27(9-2)38(37)40(32,5)6)29(25-41(49,10-3)11-4)26-48-22-14-13-16-33(48)34-24-35(42(43,44)45)46-47(34)7/h13-14,16-24,29H,8-12,15,25-26H2,1-7H3/q+2.
What are the key properties of 4-butyl-9,9,15-triethyl-20,20-dimethyl-11-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene?
4-butyl-9,9,15-triethyl-20,20-dimethyl-11-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene has a molecular weight of 666.88 g/mol, XLogP of 9.75, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-9,9,15-triethyl-20,20-dimethyl-11-[[2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyridin-1-ium-1-yl]methyl]-8-azoniapentacyclo[14.3.1.05,19.08,18.012,17]icosa-1(19),2,4,6,8(18),12(17),13,15-octaene is sourced from PubChem (CID 91164245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).