10-(2,2-dimethylpropyl)-18,18-diethyl-5-fluoro-19-aza-1-azoniapentacyclo[9.7.2.02,7.08,19.015,20]icosa-1,3,5,7,9,11,13,15(20)-octaene

C27H32FN2+ — CID 123822244

IUPAC10-(2,2-dimethylpropyl)-18,18-diethyl-5-fluoro-19-aza-1-azoniapentacyclo[9.7.2.02,7.08,19.015,20]icosa-1,3,5,7,9,11,13,15(20)-octaene
SMILESCCC1(CC)CCc2cccc3c(CC(C)(C)C)cc4c5cc(F)ccc5[n+]1n4c23
InChIInChI=1S/C27H32FN2/c1-6-27(7-2)14-13-18-9-8-10-21-19(17-26(3,4)5)15-24-22-16-20(28)11-12-23(22)30(27)29(24)25(18)21/h8-12,15-16H,6-7,13-14,17H2,1-5H3/q+1
InChIKeyHAFSQCKFEQVQFZ-UHFFFAOYSA-N
MW403.57 g/mol
LogP6.72
Rot. Bonds3

About 10-(2,2-dimethylpropyl)-18,18-diethyl-5-fluoro-19-aza-1-azoniapentacyclo[9.7.2.02,7.08,19.015,20]icosa-1,3,5,7,9,11,13,15(20)-octaene

10-(2,2-dimethylpropyl)-18,18-diethyl-5-fluoro-19-aza-1-azoniapentacyclo[9.7.2.02,7.08,19.015,20]icosa-1,3,5,7,9,11,13,15(20)-octaene (PubChem CID 123822244) has the molecular formula C27H32FN2+ and a molecular weight of 403.57 g/mol. Its IUPAC name is 10-(2,2-dimethylpropyl)-18,18-diethyl-5-fluoro-19-aza-1-azoniapentacyclo[9.7.2.02,7.08,19.015,20]icosa-1,3,5,7,9,11,13,15(20)-octaene.

Molecular Properties

Compound Name10-(2,2-dimethylpropyl)-18,18-diethyl-5-fluoro-19-aza-1-azoniapentacyclo[9.7.2.02,7.08,19.015,20]icosa-1,3,5,7,9,11,13,15(20)-octaene
PubChem CID123822244
Molecular FormulaC27H32FN2+
Molecular Weight403.57 g/mol
Exact Mass403.25
IUPAC Name10-(2,2-dimethylpropyl)-18,18-diethyl-5-fluoro-19-aza-1-azoniapentacyclo[9.7.2.02,7.08,19.015,20]icosa-1,3,5,7,9,11,13,15(20)-octaene
SMILESCCC1(CC)CCc2cccc3c(CC(C)(C)C)cc4c5cc(F)ccc5[n+]1n4c23
InChIInChI=1S/C27H32FN2/c1-6-27(7-2)14-13-18-9-8-10-21-19(17-26(3,4)5)15-24-22-16-20(28)11-12-23(22)30(27)29(24)25(18)21/h8-12,15-16H,6-7,13-14,17H2,1-5H3/q+1
InChIKeyHAFSQCKFEQVQFZ-UHFFFAOYSA-N
XLogP6.72
TPSA8.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 10-(2,2-dimethylpropyl)-18,18-diethyl-5-fluoro-19-aza-1-azoniapentacyclo[9.7.2.02,7.08,19.015,20]icosa-1,3,5,7,9,11,13,15(20)-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(2,2-dimethylpropyl)-18,18-diethyl-5-fluoro-19-aza-1-azoniapentacyclo[9.7.2.02,7.08,19.015,20]icosa-1,3,5,7,9,11,13,15(20)-octaene?
The IUPAC name of 10-(2,2-dimethylpropyl)-18,18-diethyl-5-fluoro-19-aza-1-azoniapentacyclo[9.7.2.02,7.08,19.015,20]icosa-1,3,5,7,9,11,13,15(20)-octaene (CID 123822244) is 10-(2,2-dimethylpropyl)-18,18-diethyl-5-fluoro-19-aza-1-azoniapentacyclo[9.7.2.02,7.08,19.015,20]icosa-1,3,5,7,9,11,13,15(20)-octaene.
What is the SMILES notation for 10-(2,2-dimethylpropyl)-18,18-diethyl-5-fluoro-19-aza-1-azoniapentacyclo[9.7.2.02,7.08,19.015,20]icosa-1,3,5,7,9,11,13,15(20)-octaene?
The canonical SMILES for 10-(2,2-dimethylpropyl)-18,18-diethyl-5-fluoro-19-aza-1-azoniapentacyclo[9.7.2.02,7.08,19.015,20]icosa-1,3,5,7,9,11,13,15(20)-octaene is CCC1(CC)CCc2cccc3c(CC(C)(C)C)cc4c5cc(F)ccc5[n+]1n4c23.
What is the InChIKey of 10-(2,2-dimethylpropyl)-18,18-diethyl-5-fluoro-19-aza-1-azoniapentacyclo[9.7.2.02,7.08,19.015,20]icosa-1,3,5,7,9,11,13,15(20)-octaene?
The InChIKey is HAFSQCKFEQVQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN2/c1-6-27(7-2)14-13-18-9-8-10-21-19(17-26(3,4)5)15-24-22-16-20(28)11-12-23(22)30(27)29(24)25(18)21/h8-12,15-16H,6-7,13-14,17H2,1-5H3/q+1.
What are the key properties of 10-(2,2-dimethylpropyl)-18,18-diethyl-5-fluoro-19-aza-1-azoniapentacyclo[9.7.2.02,7.08,19.015,20]icosa-1,3,5,7,9,11,13,15(20)-octaene?
10-(2,2-dimethylpropyl)-18,18-diethyl-5-fluoro-19-aza-1-azoniapentacyclo[9.7.2.02,7.08,19.015,20]icosa-1,3,5,7,9,11,13,15(20)-octaene has a molecular weight of 403.57 g/mol, XLogP of 6.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,2-dimethylpropyl)-18,18-diethyl-5-fluoro-19-aza-1-azoniapentacyclo[9.7.2.02,7.08,19.015,20]icosa-1,3,5,7,9,11,13,15(20)-octaene is sourced from PubChem (CID 123822244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).