[2-(benzylamino)-2-oxoethyl]-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium

C28H33N2O4S2+ — CID 87365904

IUPAC[2-(benzylamino)-2-oxoethyl]-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium
SMILESC[N+](C)(CC(=O)NCc1ccccc1)C1C2CC[C@@H]1[C@H](OC(=O)C(O)(c1cccs1)c1cccs1)C2
InChIInChI=1S/C28H32N2O4S2/c1-30(2,18-25(31)29-17-19-8-4-3-5-9-19)26-20-12-13-21(26)22(16-20)34-27(32)28(33,23-10-6-14-35-23)24-11-7-15-36-24/h3-11,14-15,20-22,26,33H,12-13,16-18H2,1-2H3/p+1/t20?,21-,22-,26?/m1/s1
InChIKeyAZOWZOBDILNHGA-OLJONYEBSA-O
MW525.72 g/mol
LogP4.15
Rot. Bonds9

About [2-(benzylamino)-2-oxoethyl]-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium

[2-(benzylamino)-2-oxoethyl]-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium (PubChem CID 87365904) has the molecular formula C28H33N2O4S2+ and a molecular weight of 525.72 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl]-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl]-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium
PubChem CID87365904
Molecular FormulaC28H33N2O4S2+
Molecular Weight525.72 g/mol
Exact Mass525.19
IUPAC Name[2-(benzylamino)-2-oxoethyl]-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium
SMILESC[N+](C)(CC(=O)NCc1ccccc1)C1C2CC[C@@H]1[C@H](OC(=O)C(O)(c1cccs1)c1cccs1)C2
InChIInChI=1S/C28H32N2O4S2/c1-30(2,18-25(31)29-17-19-8-4-3-5-9-19)26-20-12-13-21(26)22(16-20)34-27(32)28(33,23-10-6-14-35-23)24-11-7-15-36-24/h3-11,14-15,20-22,26,33H,12-13,16-18H2,1-2H3/p+1/t20?,21-,22-,26?/m1/s1
InChIKeyAZOWZOBDILNHGA-OLJONYEBSA-O
XLogP4.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.72
LogP ≤ 54.15
H-Bond Donors ≤ 52
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-(benzylamino)-2-oxoethyl]-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium?
The IUPAC name of [2-(benzylamino)-2-oxoethyl]-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium (CID 87365904) is [2-(benzylamino)-2-oxoethyl]-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl]-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl]-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium is C[N+](C)(CC(=O)NCc1ccccc1)C1C2CC[C@@H]1[C@H](OC(=O)C(O)(c1cccs1)c1cccs1)C2.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl]-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium?
The InChIKey is AZOWZOBDILNHGA-OLJONYEBSA-O. The full InChI is InChI=1S/C28H32N2O4S2/c1-30(2,18-25(31)29-17-19-8-4-3-5-9-19)26-20-12-13-21(26)22(16-20)34-27(32)28(33,23-10-6-14-35-23)24-11-7-15-36-24/h3-11,14-15,20-22,26,33H,12-13,16-18H2,1-2H3/p+1/t20?,21-,22-,26?/m1/s1.
What are the key properties of [2-(benzylamino)-2-oxoethyl]-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium?
[2-(benzylamino)-2-oxoethyl]-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium has a molecular weight of 525.72 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl]-[(1S,2R)-2-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-7-bicyclo[2.2.1]heptanyl]-dimethylazanium is sourced from PubChem (CID 87365904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).