sodium 4,14-dimethyl-12-oxo-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),14-hexaen-6-olate

C12H7N4NaO2S2 — CID 136679896

IUPACsodium 4,14-dimethyl-12-oxo-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),14-hexaen-6-olate
SMILESCc1nc([O-])c2sc3sc4c(=O)[nH]c(C)nc4c3c2n1.[Na+]
InChIInChI=1S/C12H8N4O2S2.Na/c1-3-13-6-5-7-9(11(18)16-4(2)14-7)20-12(5)19-8(6)10(17)15-3;/h1-2H3,(H,13,15,17)(H,14,16,18);/q;+1/p-1
InChIKeyFDNYYNVMWOBBQU-UHFFFAOYSA-M
MW326.34 g/mol
LogP-1.16
Rot. Bonds

About sodium 4,14-dimethyl-12-oxo-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),14-hexaen-6-olate

sodium 4,14-dimethyl-12-oxo-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),14-hexaen-6-olate (PubChem CID 136679896) has the molecular formula C12H7N4NaO2S2 and a molecular weight of 326.34 g/mol. Its IUPAC name is sodium 4,14-dimethyl-12-oxo-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),14-hexaen-6-olate.

Molecular Properties

Compound Namesodium 4,14-dimethyl-12-oxo-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),14-hexaen-6-olate
PubChem CID136679896
Molecular FormulaC12H7N4NaO2S2
Molecular Weight326.34 g/mol
Exact Mass325.99
IUPAC Namesodium 4,14-dimethyl-12-oxo-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),14-hexaen-6-olate
SMILESCc1nc([O-])c2sc3sc4c(=O)[nH]c(C)nc4c3c2n1.[Na+]
InChIInChI=1S/C12H8N4O2S2.Na/c1-3-13-6-5-7-9(11(18)16-4(2)14-7)20-12(5)19-8(6)10(17)15-3;/h1-2H3,(H,13,15,17)(H,14,16,18);/q;+1/p-1
InChIKeyFDNYYNVMWOBBQU-UHFFFAOYSA-M
XLogP-1.16
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.34
LogP ≤ 5-1.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze sodium 4,14-dimethyl-12-oxo-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),14-hexaen-6-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 4,14-dimethyl-12-oxo-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),14-hexaen-6-olate?
The IUPAC name of sodium 4,14-dimethyl-12-oxo-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),14-hexaen-6-olate (CID 136679896) is sodium 4,14-dimethyl-12-oxo-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),14-hexaen-6-olate.
What is the SMILES notation for sodium 4,14-dimethyl-12-oxo-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),14-hexaen-6-olate?
The canonical SMILES for sodium 4,14-dimethyl-12-oxo-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),14-hexaen-6-olate is Cc1nc([O-])c2sc3sc4c(=O)[nH]c(C)nc4c3c2n1.[Na+].
What is the InChIKey of sodium 4,14-dimethyl-12-oxo-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),14-hexaen-6-olate?
The InChIKey is FDNYYNVMWOBBQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8N4O2S2.Na/c1-3-13-6-5-7-9(11(18)16-4(2)14-7)20-12(5)19-8(6)10(17)15-3;/h1-2H3,(H,13,15,17)(H,14,16,18);/q;+1/p-1.
What are the key properties of sodium 4,14-dimethyl-12-oxo-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),14-hexaen-6-olate?
sodium 4,14-dimethyl-12-oxo-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),14-hexaen-6-olate has a molecular weight of 326.34 g/mol, XLogP of -1.16, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4,14-dimethyl-12-oxo-8,10-dithia-3,5,13,15-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-1(9),2(7),3,5,11(16),14-hexaen-6-olate is sourced from PubChem (CID 136679896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).