[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(4-phenylbutyl)azanium

C29H36NO3S2+ — CID 23649013

IUPAC[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(4-phenylbutyl)azanium
SMILESC[N+](C)(CCCCc1ccccc1)C1CC2CCC1C2OC(=O)C(O)(c1cccs1)c1cccs1
InChIInChI=1S/C29H36NO3S2/c1-30(2,17-7-6-12-21-10-4-3-5-11-21)24-20-22-15-16-23(24)27(22)33-28(31)29(32,25-13-8-18-34-25)26-14-9-19-35-26/h3-5,8-11,13-14,18-19,22-24,27,32H,6-7,12,15-17,20H2,1-2H3/q+1
InChIKeyFFYTVLMNSIKSSJ-UHFFFAOYSA-N
MW510.75 g/mol
LogP5.86
Rot. Bonds10

About [7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(4-phenylbutyl)azanium

[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(4-phenylbutyl)azanium (PubChem CID 23649013) has the molecular formula C29H36NO3S2+ and a molecular weight of 510.75 g/mol. Its IUPAC name is [7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(4-phenylbutyl)azanium.

Molecular Properties

Compound Name[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(4-phenylbutyl)azanium
PubChem CID23649013
Molecular FormulaC29H36NO3S2+
Molecular Weight510.75 g/mol
Exact Mass510.21
IUPAC Name[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(4-phenylbutyl)azanium
SMILESC[N+](C)(CCCCc1ccccc1)C1CC2CCC1C2OC(=O)C(O)(c1cccs1)c1cccs1
InChIInChI=1S/C29H36NO3S2/c1-30(2,17-7-6-12-21-10-4-3-5-11-21)24-20-22-15-16-23(24)27(22)33-28(31)29(32,25-13-8-18-34-25)26-14-9-19-35-26/h3-5,8-11,13-14,18-19,22-24,27,32H,6-7,12,15-17,20H2,1-2H3/q+1
InChIKeyFFYTVLMNSIKSSJ-UHFFFAOYSA-N
XLogP5.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.75
LogP ≤ 55.86
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 [7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(4-phenylbutyl)azanium?
The IUPAC name of [7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(4-phenylbutyl)azanium (CID 23649013) is [7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(4-phenylbutyl)azanium.
What is the SMILES notation for [7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(4-phenylbutyl)azanium?
The canonical SMILES for [7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(4-phenylbutyl)azanium is C[N+](C)(CCCCc1ccccc1)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-(4-phenylbutyl)azanium?
The InChIKey is FFYTVLMNSIKSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36NO3S2/c1-30(2,17-7-6-12-21-10-4-3-5-11-21)24-20-22-15-16-23(24)27(22)33-28(31)29(32,25-13-8-18-34-25)26-14-9-19-35-26/h3-5,8-11,13-14,18-19,22-24,27,32H,6-7,12,15-17,20H2,1-2H3/q+1.
What are the key properties of [7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(4-phenylbutyl)azanium?
[7-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-2-bicyclo[2.2.1]heptanyl]-dimethyl-(4-phenylbutyl)azanium has a molecular weight of 510.75 g/mol, XLogP of 5.86, 10 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-(4-phenylbutyl)azanium is sourced from PubChem (CID 23649013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).