(15S,16S)-15-butyl-16-ethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene diperchlorate

C20H24Cl2O8S2 — CID 11752850

IUPAC(15S,16S)-15-butyl-16-ethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene diperchlorate
SMILESCCCC[C@H]1[C@H](CC)[S+]2c3ccccc3[S+]1c1ccccc12.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C20H24S2.2ClHO4/c1-3-5-10-16-15(4-2)21-17-11-6-8-13-19(17)22(16)20-14-9-7-12-18(20)21;2*2-1(3,4)5/h6-9,11-16H,3-5,10H2,1-2H3;2*(H,2,3,4,5)/q+2;;/p-2/t15-,16-,21?,22?;;/m0../s1
InChIKeyFWAWOOFEKLHEBH-VLTZXQFDSA-L
MW527.44 g/mol
LogP-4.09
Rot. Bonds4

About (15S,16S)-15-butyl-16-ethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene diperchlorate

(15S,16S)-15-butyl-16-ethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene diperchlorate (PubChem CID 11752850) has the molecular formula C20H24Cl2O8S2 and a molecular weight of 527.44 g/mol. Its IUPAC name is (15S,16S)-15-butyl-16-ethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene diperchlorate.

Molecular Properties

Compound Name(15S,16S)-15-butyl-16-ethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene diperchlorate
PubChem CID11752850
Molecular FormulaC20H24Cl2O8S2
Molecular Weight527.44 g/mol
Exact Mass526.03
IUPAC Name(15S,16S)-15-butyl-16-ethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene diperchlorate
SMILESCCCC[C@H]1[C@H](CC)[S+]2c3ccccc3[S+]1c1ccccc12.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C20H24S2.2ClHO4/c1-3-5-10-16-15(4-2)21-17-11-6-8-13-19(17)22(16)20-14-9-7-12-18(20)21;2*2-1(3,4)5/h6-9,11-16H,3-5,10H2,1-2H3;2*(H,2,3,4,5)/q+2;;/p-2/t15-,16-,21?,22?;;/m0../s1
InChIKeyFWAWOOFEKLHEBH-VLTZXQFDSA-L
XLogP-4.09
TPSA184.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.44
LogP ≤ 5-4.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze (15S,16S)-15-butyl-16-ethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene diperchlorate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (15S,16S)-15-butyl-16-ethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene diperchlorate?
The IUPAC name of (15S,16S)-15-butyl-16-ethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene diperchlorate (CID 11752850) is (15S,16S)-15-butyl-16-ethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene diperchlorate.
What is the SMILES notation for (15S,16S)-15-butyl-16-ethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene diperchlorate?
The canonical SMILES for (15S,16S)-15-butyl-16-ethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene diperchlorate is CCCC[C@H]1[C@H](CC)[S+]2c3ccccc3[S+]1c1ccccc12.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of (15S,16S)-15-butyl-16-ethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene diperchlorate?
The InChIKey is FWAWOOFEKLHEBH-VLTZXQFDSA-L. The full InChI is InChI=1S/C20H24S2.2ClHO4/c1-3-5-10-16-15(4-2)21-17-11-6-8-13-19(17)22(16)20-14-9-7-12-18(20)21;2*2-1(3,4)5/h6-9,11-16H,3-5,10H2,1-2H3;2*(H,2,3,4,5)/q+2;;/p-2/t15-,16-,21?,22?;;/m0../s1.
What are the key properties of (15S,16S)-15-butyl-16-ethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene diperchlorate?
(15S,16S)-15-butyl-16-ethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene diperchlorate has a molecular weight of 527.44 g/mol, XLogP of -4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (15S,16S)-15-butyl-16-ethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene diperchlorate is sourced from PubChem (CID 11752850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).