[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium bromide

C28H34BrNO4S2 — CID 23649010

IUPAC[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium bromide
SMILESC[N+](C)(CCCOc1ccccc1)C1CC2CCC1C2OC(=O)C(O)(c1cccs1)c1cccs1.[Br-]
InChIInChI=1S/C28H34NO4S2.BrH/c1-29(2,15-8-16-32-21-9-4-3-5-10-21)23-19-20-13-14-22(23)26(20)33-27(30)28(31,24-11-6-17-34-24)25-12-7-18-35-25;/h3-7,9-12,17-18,20,22-23,26,31H,8,13-16,19H2,1-2H3;1H/q+1;/p-1
InChIKeyDJNJUBDGNFRQLP-UHFFFAOYSA-M
MW592.62 g/mol
LogP2.31
Rot. Bonds10

About [7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium bromide

[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium bromide (PubChem CID 23649010) has the molecular formula C28H34BrNO4S2 and a molecular weight of 592.62 g/mol. Its IUPAC name is [7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium bromide.

Molecular Properties

Compound Name[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium bromide
PubChem CID23649010
Molecular FormulaC28H34BrNO4S2
Molecular Weight592.62 g/mol
Exact Mass591.11
IUPAC Name[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium bromide
SMILESC[N+](C)(CCCOc1ccccc1)C1CC2CCC1C2OC(=O)C(O)(c1cccs1)c1cccs1.[Br-]
InChIInChI=1S/C28H34NO4S2.BrH/c1-29(2,15-8-16-32-21-9-4-3-5-10-21)23-19-20-13-14-22(23)26(20)33-27(30)28(31,24-11-6-17-34-24)25-12-7-18-35-25;/h3-7,9-12,17-18,20,22-23,26,31H,8,13-16,19H2,1-2H3;1H/q+1;/p-1
InChIKeyDJNJUBDGNFRQLP-UHFFFAOYSA-M
XLogP2.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.62
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium bromide?
The IUPAC name of [7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium bromide (CID 23649010) is [7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium bromide.
What is the SMILES notation for [7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium bromide?
The canonical SMILES for [7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium bromide is C[N+](C)(CCCOc1ccccc1)C1CC2CCC1C2OC(=O)C(O)(c1cccs1)c1cccs1.[Br-].
What is the InChIKey of [7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium bromide?
The InChIKey is DJNJUBDGNFRQLP-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H34NO4S2.BrH/c1-29(2,15-8-16-32-21-9-4-3-5-10-21)23-19-20-13-14-22(23)26(20)33-27(30)28(31,24-11-6-17-34-24)25-12-7-18-35-25;/h3-7,9-12,17-18,20,22-23,26,31H,8,13-16,19H2,1-2H3;1H/q+1;/p-1.
What are the key properties of [7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium bromide?
[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium bromide has a molecular weight of 592.62 g/mol, XLogP of 2.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium bromide is sourced from PubChem (CID 23649010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).