10-benzyl-12,13-diethyl-12,13-dimethyl-16-(trifluoromethyl)-11-aza-8-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8(19),9,14,16-octaene

C31H30F3N2+ — CID 123277423

IUPAC10-benzyl-12,13-diethyl-12,13-dimethyl-16-(trifluoromethyl)-11-aza-8-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8(19),9,14,16-octaene
SMILESCCC1(C)c2cc(C(F)(F)F)cc3c4ccccc4[n+]4cc(Cc5ccccc5)n(c4c23)C1(C)CC
InChIInChI=1S/C31H30F3N2/c1-5-29(3)25-18-21(31(32,33)34)17-24-23-14-10-11-15-26(23)35-19-22(16-20-12-8-7-9-13-20)36(28(35)27(24)25)30(29,4)6-2/h7-15,17-19H,5-6,16H2,1-4H3/q+1
InChIKeySNVGRRPUJBNLNO-UHFFFAOYSA-N
MW487.59 g/mol
LogP7.95
Rot. Bonds4

About 10-benzyl-12,13-diethyl-12,13-dimethyl-16-(trifluoromethyl)-11-aza-8-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8(19),9,14,16-octaene

10-benzyl-12,13-diethyl-12,13-dimethyl-16-(trifluoromethyl)-11-aza-8-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8(19),9,14,16-octaene (PubChem CID 123277423) has the molecular formula C31H30F3N2+ and a molecular weight of 487.59 g/mol. Its IUPAC name is 10-benzyl-12,13-diethyl-12,13-dimethyl-16-(trifluoromethyl)-11-aza-8-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8(19),9,14,16-octaene.

Molecular Properties

Compound Name10-benzyl-12,13-diethyl-12,13-dimethyl-16-(trifluoromethyl)-11-aza-8-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8(19),9,14,16-octaene
PubChem CID123277423
Molecular FormulaC31H30F3N2+
Molecular Weight487.59 g/mol
Exact Mass487.24
IUPAC Name10-benzyl-12,13-diethyl-12,13-dimethyl-16-(trifluoromethyl)-11-aza-8-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8(19),9,14,16-octaene
SMILESCCC1(C)c2cc(C(F)(F)F)cc3c4ccccc4[n+]4cc(Cc5ccccc5)n(c4c23)C1(C)CC
InChIInChI=1S/C31H30F3N2/c1-5-29(3)25-18-21(31(32,33)34)17-24-23-14-10-11-15-26(23)35-19-22(16-20-12-8-7-9-13-20)36(28(35)27(24)25)30(29,4)6-2/h7-15,17-19H,5-6,16H2,1-4H3/q+1
InChIKeySNVGRRPUJBNLNO-UHFFFAOYSA-N
XLogP7.95
TPSA9.03 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.59
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 10-benzyl-12,13-diethyl-12,13-dimethyl-16-(trifluoromethyl)-11-aza-8-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8(19),9,14,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-benzyl-12,13-diethyl-12,13-dimethyl-16-(trifluoromethyl)-11-aza-8-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8(19),9,14,16-octaene?
The IUPAC name of 10-benzyl-12,13-diethyl-12,13-dimethyl-16-(trifluoromethyl)-11-aza-8-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8(19),9,14,16-octaene (CID 123277423) is 10-benzyl-12,13-diethyl-12,13-dimethyl-16-(trifluoromethyl)-11-aza-8-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8(19),9,14,16-octaene.
What is the SMILES notation for 10-benzyl-12,13-diethyl-12,13-dimethyl-16-(trifluoromethyl)-11-aza-8-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8(19),9,14,16-octaene?
The canonical SMILES for 10-benzyl-12,13-diethyl-12,13-dimethyl-16-(trifluoromethyl)-11-aza-8-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8(19),9,14,16-octaene is CCC1(C)c2cc(C(F)(F)F)cc3c4ccccc4[n+]4cc(Cc5ccccc5)n(c4c23)C1(C)CC.
What is the InChIKey of 10-benzyl-12,13-diethyl-12,13-dimethyl-16-(trifluoromethyl)-11-aza-8-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8(19),9,14,16-octaene?
The InChIKey is SNVGRRPUJBNLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N2/c1-5-29(3)25-18-21(31(32,33)34)17-24-23-14-10-11-15-26(23)35-19-22(16-20-12-8-7-9-13-20)36(28(35)27(24)25)30(29,4)6-2/h7-15,17-19H,5-6,16H2,1-4H3/q+1.
What are the key properties of 10-benzyl-12,13-diethyl-12,13-dimethyl-16-(trifluoromethyl)-11-aza-8-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8(19),9,14,16-octaene?
10-benzyl-12,13-diethyl-12,13-dimethyl-16-(trifluoromethyl)-11-aza-8-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8(19),9,14,16-octaene has a molecular weight of 487.59 g/mol, XLogP of 7.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-benzyl-12,13-diethyl-12,13-dimethyl-16-(trifluoromethyl)-11-aza-8-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8(19),9,14,16-octaene is sourced from PubChem (CID 123277423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).