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

C28H34NO3S2+ — CID 23648976

IUPAC[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium
SMILESC[N+](C)(CCCc1ccccc1)C1CC2CCC1C2OC(=O)C(O)(c1cccs1)c1cccs1
InChIInChI=1S/C28H34NO3S2/c1-29(2,16-6-11-20-9-4-3-5-10-20)23-19-21-14-15-22(23)26(21)32-27(30)28(31,24-12-7-17-33-24)25-13-8-18-34-25/h3-5,7-10,12-13,17-18,21-23,26,31H,6,11,14-16,19H2,1-2H3/q+1
InChIKeyVRQXDWFTNOCEPV-UHFFFAOYSA-N
MW496.72 g/mol
LogP5.47
Rot. Bonds9

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

[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium (PubChem CID 23648976) has the molecular formula C28H34NO3S2+ and a molecular weight of 496.72 g/mol. Its IUPAC name is [7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium.

Molecular Properties

Compound Name[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium
PubChem CID23648976
Molecular FormulaC28H34NO3S2+
Molecular Weight496.72 g/mol
Exact Mass496.20
IUPAC Name[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium
SMILESC[N+](C)(CCCc1ccccc1)C1CC2CCC1C2OC(=O)C(O)(c1cccs1)c1cccs1
InChIInChI=1S/C28H34NO3S2/c1-29(2,16-6-11-20-9-4-3-5-10-20)23-19-21-14-15-22(23)26(21)32-27(30)28(31,24-12-7-17-33-24)25-13-8-18-34-25/h3-5,7-10,12-13,17-18,21-23,26,31H,6,11,14-16,19H2,1-2H3/q+1
InChIKeyVRQXDWFTNOCEPV-UHFFFAOYSA-N
XLogP5.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.72
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-phenylpropyl)azanium?
The IUPAC name of [7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium (CID 23648976) is [7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium.
What is the SMILES notation for [7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium?
The canonical SMILES for [7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium is C[N+](C)(CCCc1ccccc1)C1CC2CCC1C2OC(=O)C(O)(c1cccs1)c1cccs1.
What is the InChIKey of [7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium?
The InChIKey is VRQXDWFTNOCEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34NO3S2/c1-29(2,16-6-11-20-9-4-3-5-10-20)23-19-21-14-15-22(23)26(21)32-27(30)28(31,24-12-7-17-33-24)25-13-8-18-34-25/h3-5,7-10,12-13,17-18,21-23,26,31H,6,11,14-16,19H2,1-2H3/q+1.
What are the key properties of [7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium?
[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenylpropyl)azanium has a molecular weight of 496.72 g/mol, XLogP of 5.47, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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-phenylpropyl)azanium is sourced from PubChem (CID 23648976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).