(1R,5S)-8,8-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azoniabicyclo[3.2.1]octane

C24H30NO+ — CID 21124461

IUPAC(1R,5S)-8,8-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azoniabicyclo[3.2.1]octane
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(OC1c3ccccc3CCc3ccccc31)C2
InChIInChI=1S/C24H30NO/c1-25(2)19-13-14-20(25)16-21(15-19)26-24-22-9-5-3-7-17(22)11-12-18-8-4-6-10-23(18)24/h3-10,19-21,24H,11-16H2,1-2H3/q+1/t19-,20+,21?
InChIKeyBADPXOSJBUEVTR-WCRBZPEASA-N
MW348.51 g/mol
LogP4.66
Rot. Bonds2

About (1R,5S)-8,8-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azoniabicyclo[3.2.1]octane

(1R,5S)-8,8-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azoniabicyclo[3.2.1]octane (PubChem CID 21124461) has the molecular formula C24H30NO+ and a molecular weight of 348.51 g/mol. Its IUPAC name is (1R,5S)-8,8-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azoniabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-8,8-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azoniabicyclo[3.2.1]octane
PubChem CID21124461
Molecular FormulaC24H30NO+
Molecular Weight348.51 g/mol
Exact Mass348.23
IUPAC Name(1R,5S)-8,8-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azoniabicyclo[3.2.1]octane
SMILESC[N+]1(C)[C@@H]2CC[C@H]1CC(OC1c3ccccc3CCc3ccccc31)C2
InChIInChI=1S/C24H30NO/c1-25(2)19-13-14-20(25)16-21(15-19)26-24-22-9-5-3-7-17(22)11-12-18-8-4-6-10-23(18)24/h3-10,19-21,24H,11-16H2,1-2H3/q+1/t19-,20+,21?
InChIKeyBADPXOSJBUEVTR-WCRBZPEASA-N
XLogP4.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1R,5S)-8,8-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azoniabicyclo[3.2.1]octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-8,8-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azoniabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-8,8-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azoniabicyclo[3.2.1]octane (CID 21124461) is (1R,5S)-8,8-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azoniabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-8,8-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azoniabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-8,8-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azoniabicyclo[3.2.1]octane is C[N+]1(C)[C@@H]2CC[C@H]1CC(OC1c3ccccc3CCc3ccccc31)C2.
What is the InChIKey of (1R,5S)-8,8-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azoniabicyclo[3.2.1]octane?
The InChIKey is BADPXOSJBUEVTR-WCRBZPEASA-N. The full InChI is InChI=1S/C24H30NO/c1-25(2)19-13-14-20(25)16-21(15-19)26-24-22-9-5-3-7-17(22)11-12-18-8-4-6-10-23(18)24/h3-10,19-21,24H,11-16H2,1-2H3/q+1/t19-,20+,21?.
What are the key properties of (1R,5S)-8,8-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azoniabicyclo[3.2.1]octane?
(1R,5S)-8,8-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azoniabicyclo[3.2.1]octane has a molecular weight of 348.51 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-8,8-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyloxy)-8-azoniabicyclo[3.2.1]octane is sourced from PubChem (CID 21124461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).