2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium

C29H34NO4S2+ — CID 58580027

IUPAC2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium
SMILESC[N+](C)(CCc1ccc2c(c1)CCO2)C1C2CCC1C(OC(=O)C(O)(c1cccs1)c1cccs1)C2
InChIInChI=1S/C29H34NO4S2/c1-30(2,13-11-19-7-10-23-20(17-19)12-14-33-23)27-21-8-9-22(27)24(18-21)34-28(31)29(32,25-5-3-15-35-25)26-6-4-16-36-26/h3-7,10,15-17,21-22,24,27,32H,8-9,11-14,18H2,1-2H3/q+1
InChIKeyAMQNMYPWFKYYKP-UHFFFAOYSA-N
MW524.73 g/mol
LogP5.01
Rot. Bonds8

About 2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium

2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium (PubChem CID 58580027) has the molecular formula C29H34NO4S2+ and a molecular weight of 524.73 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium
PubChem CID58580027
Molecular FormulaC29H34NO4S2+
Molecular Weight524.73 g/mol
Exact Mass524.19
IUPAC Name2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium
SMILESC[N+](C)(CCc1ccc2c(c1)CCO2)C1C2CCC1C(OC(=O)C(O)(c1cccs1)c1cccs1)C2
InChIInChI=1S/C29H34NO4S2/c1-30(2,13-11-19-7-10-23-20(17-19)12-14-33-23)27-21-8-9-22(27)24(18-21)34-28(31)29(32,25-5-3-15-35-25)26-6-4-16-36-26/h3-7,10,15-17,21-22,24,27,32H,8-9,11-14,18H2,1-2H3/q+1
InChIKeyAMQNMYPWFKYYKP-UHFFFAOYSA-N
XLogP5.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.73
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium (CID 58580027) is 2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium is C[N+](C)(CCc1ccc2c(c1)CCO2)C1C2CCC1C(OC(=O)C(O)(c1cccs1)c1cccs1)C2.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium?
The InChIKey is AMQNMYPWFKYYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34NO4S2/c1-30(2,13-11-19-7-10-23-20(17-19)12-14-33-23)27-21-8-9-22(27)24(18-21)34-28(31)29(32,25-5-3-15-35-25)26-6-4-16-36-26/h3-7,10,15-17,21-22,24,27,32H,8-9,11-14,18H2,1-2H3/q+1.
What are the key properties of 2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium?
2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium has a molecular weight of 524.73 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-5-yl)ethyl-[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium is sourced from PubChem (CID 58580027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).