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

C18H19Cl2NO8S2 — CID 139090221

IUPACacetonitrile;(15S,16S)-15,16-dimethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;diperchlorate
SMILESCC#N.C[C@H]1[C@H](C)[S+]2c3ccccc3[S+]1c1ccccc12.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C16H16S2.C2H3N.2ClHO4/c1-11-12(2)18-15-9-5-3-7-13(15)17(11)14-8-4-6-10-16(14)18;1-2-3;2*2-1(3,4)5/h3-12H,1-2H3;1H3;2*(H,2,3,4,5)/q+2;;;/p-2/t11-,12-,17?,18?;;;/m0.../s1
InChIKeyLAHDNWPTYVXZNU-CEZLXSPOSA-L
MW512.39 g/mol
LogP-5.12
Rot. Bonds

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

acetonitrile;(15S,16S)-15,16-dimethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;diperchlorate (PubChem CID 139090221) has the molecular formula C18H19Cl2NO8S2 and a molecular weight of 512.39 g/mol. Its IUPAC name is acetonitrile;(15S,16S)-15,16-dimethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;diperchlorate.

Molecular Properties

Compound Nameacetonitrile;(15S,16S)-15,16-dimethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;diperchlorate
PubChem CID139090221
Molecular FormulaC18H19Cl2NO8S2
Molecular Weight512.39 g/mol
Exact Mass510.99
IUPAC Nameacetonitrile;(15S,16S)-15,16-dimethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;diperchlorate
SMILESCC#N.C[C@H]1[C@H](C)[S+]2c3ccccc3[S+]1c1ccccc12.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C16H16S2.C2H3N.2ClHO4/c1-11-12(2)18-15-9-5-3-7-13(15)17(11)14-8-4-6-10-16(14)18;1-2-3;2*2-1(3,4)5/h3-12H,1-2H3;1H3;2*(H,2,3,4,5)/q+2;;;/p-2/t11-,12-,17?,18?;;;/m0.../s1
InChIKeyLAHDNWPTYVXZNU-CEZLXSPOSA-L
XLogP-5.12
TPSA208.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.39
LogP ≤ 5-5.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;(15S,16S)-15,16-dimethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;diperchlorate?
The IUPAC name of acetonitrile;(15S,16S)-15,16-dimethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;diperchlorate (CID 139090221) is acetonitrile;(15S,16S)-15,16-dimethyl-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 acetonitrile;(15S,16S)-15,16-dimethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;diperchlorate?
The canonical SMILES for acetonitrile;(15S,16S)-15,16-dimethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;diperchlorate is CC#N.C[C@H]1[C@H](C)[S+]2c3ccccc3[S+]1c1ccccc12.[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of acetonitrile;(15S,16S)-15,16-dimethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;diperchlorate?
The InChIKey is LAHDNWPTYVXZNU-CEZLXSPOSA-L. The full InChI is InChI=1S/C16H16S2.C2H3N.2ClHO4/c1-11-12(2)18-15-9-5-3-7-13(15)17(11)14-8-4-6-10-16(14)18;1-2-3;2*2-1(3,4)5/h3-12H,1-2H3;1H3;2*(H,2,3,4,5)/q+2;;;/p-2/t11-,12-,17?,18?;;;/m0.../s1.
What are the key properties of acetonitrile;(15S,16S)-15,16-dimethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;diperchlorate?
acetonitrile;(15S,16S)-15,16-dimethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;diperchlorate has a molecular weight of 512.39 g/mol, XLogP of -5.12, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;(15S,16S)-15,16-dimethyl-1,8-dithioniatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;diperchlorate is sourced from PubChem (CID 139090221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).