copper;8-methyl-8-nitro-3,13-dithia-6,10-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene;diperchlorate

C16H25Cl2CuN3O10S2 — CID 11767290

IUPACcopper;8-methyl-8-nitro-3,13-dithia-6,10-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene;diperchlorate
SMILESCC1([N+](=O)[O-])CNCCSCc2ccccc2CSCCNC1.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C16H25N3O2S2.2ClHO4.Cu/c1-16(19(20)21)12-17-6-8-22-10-14-4-2-3-5-15(14)11-23-9-7-18-13-16;2*2-1(3,4)5;/h2-5,17-18H,6-13H2,1H3;2*(H,2,3,4,5);/q;;;+2/p-2
InChIKeyHSBWCYJXAJDRBK-UHFFFAOYSA-L
MW617.97 g/mol
LogP-7.13
Rot. Bonds1

About copper;8-methyl-8-nitro-3,13-dithia-6,10-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene;diperchlorate

copper;8-methyl-8-nitro-3,13-dithia-6,10-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene;diperchlorate (PubChem CID 11767290) has the molecular formula C16H25Cl2CuN3O10S2 and a molecular weight of 617.97 g/mol. Its IUPAC name is copper;8-methyl-8-nitro-3,13-dithia-6,10-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene;diperchlorate.

Molecular Properties

Compound Namecopper;8-methyl-8-nitro-3,13-dithia-6,10-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene;diperchlorate
PubChem CID11767290
Molecular FormulaC16H25Cl2CuN3O10S2
Molecular Weight617.97 g/mol
Exact Mass615.97
IUPAC Namecopper;8-methyl-8-nitro-3,13-dithia-6,10-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene;diperchlorate
SMILESCC1([N+](=O)[O-])CNCCSCc2ccccc2CSCCNC1.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C16H25N3O2S2.2ClHO4.Cu/c1-16(19(20)21)12-17-6-8-22-10-14-4-2-3-5-15(14)11-23-9-7-18-13-16;2*2-1(3,4)5;/h2-5,17-18H,6-13H2,1H3;2*(H,2,3,4,5);/q;;;+2/p-2
InChIKeyHSBWCYJXAJDRBK-UHFFFAOYSA-L
XLogP-7.13
TPSA251.68 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.97
LogP ≤ 5-7.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of copper;8-methyl-8-nitro-3,13-dithia-6,10-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene;diperchlorate?
The IUPAC name of copper;8-methyl-8-nitro-3,13-dithia-6,10-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene;diperchlorate (CID 11767290) is copper;8-methyl-8-nitro-3,13-dithia-6,10-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene;diperchlorate.
What is the SMILES notation for copper;8-methyl-8-nitro-3,13-dithia-6,10-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene;diperchlorate?
The canonical SMILES for copper;8-methyl-8-nitro-3,13-dithia-6,10-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene;diperchlorate is CC1([N+](=O)[O-])CNCCSCc2ccccc2CSCCNC1.[Cu+2].[O-][Cl+3]([O-])([O-])[O-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of copper;8-methyl-8-nitro-3,13-dithia-6,10-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene;diperchlorate?
The InChIKey is HSBWCYJXAJDRBK-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H25N3O2S2.2ClHO4.Cu/c1-16(19(20)21)12-17-6-8-22-10-14-4-2-3-5-15(14)11-23-9-7-18-13-16;2*2-1(3,4)5;/h2-5,17-18H,6-13H2,1H3;2*(H,2,3,4,5);/q;;;+2/p-2.
What are the key properties of copper;8-methyl-8-nitro-3,13-dithia-6,10-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene;diperchlorate?
copper;8-methyl-8-nitro-3,13-dithia-6,10-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene;diperchlorate has a molecular weight of 617.97 g/mol, XLogP of -7.13, 1 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for copper;8-methyl-8-nitro-3,13-dithia-6,10-diazabicyclo[13.4.0]nonadeca-1(19),15,17-triene;diperchlorate is sourced from PubChem (CID 11767290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).