[(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide

C24H34BrNO3S2 — CID 11489418

IUPAC[(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
SMILESCCCCCCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1cccs1)c1cccs1)C2.[Br-]
InChIInChI=1S/C24H34NO3S2.BrH/c1-2-3-4-5-6-13-25-14-11-19(12-15-25)20(18-25)28-23(26)24(27,21-9-7-16-29-21)22-10-8-17-30-22;/h7-10,16-17,19-20,27H,2-6,11-15,18H2,1H3;1H/q+1;/p-1/t19?,20-,25?;/m0./s1
InChIKeyOEKSMYDGWZJQDC-VQRHYKMASA-M
MW528.58 g/mol
LogP2.17
Rot. Bonds10

About [(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide

[(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide (PubChem CID 11489418) has the molecular formula C24H34BrNO3S2 and a molecular weight of 528.58 g/mol. Its IUPAC name is [(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide.

Molecular Properties

Compound Name[(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
PubChem CID11489418
Molecular FormulaC24H34BrNO3S2
Molecular Weight528.58 g/mol
Exact Mass527.12
IUPAC Name[(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide
SMILESCCCCCCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1cccs1)c1cccs1)C2.[Br-]
InChIInChI=1S/C24H34NO3S2.BrH/c1-2-3-4-5-6-13-25-14-11-19(12-15-25)20(18-25)28-23(26)24(27,21-9-7-16-29-21)22-10-8-17-30-22;/h7-10,16-17,19-20,27H,2-6,11-15,18H2,1H3;1H/q+1;/p-1/t19?,20-,25?;/m0./s1
InChIKeyOEKSMYDGWZJQDC-VQRHYKMASA-M
XLogP2.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.58
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide?
The IUPAC name of [(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide (CID 11489418) is [(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide.
What is the SMILES notation for [(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide?
The canonical SMILES for [(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide is CCCCCCC[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1cccs1)c1cccs1)C2.[Br-].
What is the InChIKey of [(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide?
The InChIKey is OEKSMYDGWZJQDC-VQRHYKMASA-M. The full InChI is InChI=1S/C24H34NO3S2.BrH/c1-2-3-4-5-6-13-25-14-11-19(12-15-25)20(18-25)28-23(26)24(27,21-9-7-16-29-21)22-10-8-17-30-22;/h7-10,16-17,19-20,27H,2-6,11-15,18H2,1H3;1H/q+1;/p-1/t19?,20-,25?;/m0./s1.
What are the key properties of [(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide?
[(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide has a molecular weight of 528.58 g/mol, XLogP of 2.17, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-heptyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate bromide is sourced from PubChem (CID 11489418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).