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

C28H34NO4S2+ — CID 59364401

IUPAC[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium
SMILESC[N+](C)(CCCOc1ccccc1)C1C2CCC1C(OC(=O)C(O)(c1cccs1)c1cccs1)C2
InChIInChI=1S/C28H34NO4S2/c1-29(2,15-8-16-32-21-9-4-3-5-10-21)26-20-13-14-22(26)23(19-20)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/q+1
InChIKeyBFIVXLVTYVOHFB-UHFFFAOYSA-N
MW512.72 g/mol
LogP5.30
Rot. Bonds10

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

[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium (PubChem CID 59364401) has the molecular formula C28H34NO4S2+ and a molecular weight of 512.72 g/mol. Its IUPAC name is [2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium.

Molecular Properties

Compound Name[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium
PubChem CID59364401
Molecular FormulaC28H34NO4S2+
Molecular Weight512.72 g/mol
Exact Mass512.19
IUPAC Name[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium
SMILESC[N+](C)(CCCOc1ccccc1)C1C2CCC1C(OC(=O)C(O)(c1cccs1)c1cccs1)C2
InChIInChI=1S/C28H34NO4S2/c1-29(2,15-8-16-32-21-9-4-3-5-10-21)26-20-13-14-22(26)23(19-20)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/q+1
InChIKeyBFIVXLVTYVOHFB-UHFFFAOYSA-N
XLogP5.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.72
LogP ≤ 55.30
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 [2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium?
The IUPAC name of [2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium (CID 59364401) is [2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium.
What is the SMILES notation for [2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium?
The canonical SMILES for [2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium is C[N+](C)(CCCOc1ccccc1)C1C2CCC1C(OC(=O)C(O)(c1cccs1)c1cccs1)C2.
What is the InChIKey of [2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium?
The InChIKey is BFIVXLVTYVOHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34NO4S2/c1-29(2,15-8-16-32-21-9-4-3-5-10-21)26-20-13-14-22(26)23(19-20)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/q+1.
What are the key properties of [2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium?
[2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium has a molecular weight of 512.72 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethyl-(3-phenoxypropyl)azanium is sourced from PubChem (CID 59364401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).