sodium 12,12-dimethyl-8-oxo-7-phenyl-13,16-dithia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraene-3-thiolate

C18H15N4NaOS3 — CID 44661653

IUPACsodium 12,12-dimethyl-8-oxo-7-phenyl-13,16-dithia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraene-3-thiolate
SMILESCC1(C)Cc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc([S-])n32)CS1.[Na+]
InChIInChI=1S/C18H16N4OS3.Na/c1-18(2)8-11-12(9-25-18)26-15-13(11)14(23)21(10-6-4-3-5-7-10)16-19-20-17(24)22(15)16;/h3-7H,8-9H2,1-2H3,(H,20,24);/q;+1/p-1
InChIKeyBQYRMQPNZYWQJN-UHFFFAOYSA-M
MW422.54 g/mol
LogP0.57
Rot. Bonds1

About sodium 12,12-dimethyl-8-oxo-7-phenyl-13,16-dithia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraene-3-thiolate

sodium 12,12-dimethyl-8-oxo-7-phenyl-13,16-dithia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraene-3-thiolate (PubChem CID 44661653) has the molecular formula C18H15N4NaOS3 and a molecular weight of 422.54 g/mol. Its IUPAC name is sodium 12,12-dimethyl-8-oxo-7-phenyl-13,16-dithia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraene-3-thiolate.

Molecular Properties

Compound Namesodium 12,12-dimethyl-8-oxo-7-phenyl-13,16-dithia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraene-3-thiolate
PubChem CID44661653
Molecular FormulaC18H15N4NaOS3
Molecular Weight422.54 g/mol
Exact Mass422.03
IUPAC Namesodium 12,12-dimethyl-8-oxo-7-phenyl-13,16-dithia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraene-3-thiolate
SMILESCC1(C)Cc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc([S-])n32)CS1.[Na+]
InChIInChI=1S/C18H16N4OS3.Na/c1-18(2)8-11-12(9-25-18)26-15-13(11)14(23)21(10-6-4-3-5-7-10)16-19-20-17(24)22(15)16;/h3-7H,8-9H2,1-2H3,(H,20,24);/q;+1/p-1
InChIKeyBQYRMQPNZYWQJN-UHFFFAOYSA-M
XLogP0.57
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

Analyze sodium 12,12-dimethyl-8-oxo-7-phenyl-13,16-dithia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraene-3-thiolate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium 12,12-dimethyl-8-oxo-7-phenyl-13,16-dithia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraene-3-thiolate?
The IUPAC name of sodium 12,12-dimethyl-8-oxo-7-phenyl-13,16-dithia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraene-3-thiolate (CID 44661653) is sodium 12,12-dimethyl-8-oxo-7-phenyl-13,16-dithia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraene-3-thiolate.
What is the SMILES notation for sodium 12,12-dimethyl-8-oxo-7-phenyl-13,16-dithia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraene-3-thiolate?
The canonical SMILES for sodium 12,12-dimethyl-8-oxo-7-phenyl-13,16-dithia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraene-3-thiolate is CC1(C)Cc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc([S-])n32)CS1.[Na+].
What is the InChIKey of sodium 12,12-dimethyl-8-oxo-7-phenyl-13,16-dithia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraene-3-thiolate?
The InChIKey is BQYRMQPNZYWQJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16N4OS3.Na/c1-18(2)8-11-12(9-25-18)26-15-13(11)14(23)21(10-6-4-3-5-7-10)16-19-20-17(24)22(15)16;/h3-7H,8-9H2,1-2H3,(H,20,24);/q;+1/p-1.
What are the key properties of sodium 12,12-dimethyl-8-oxo-7-phenyl-13,16-dithia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraene-3-thiolate?
sodium 12,12-dimethyl-8-oxo-7-phenyl-13,16-dithia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraene-3-thiolate has a molecular weight of 422.54 g/mol, XLogP of 0.57, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 12,12-dimethyl-8-oxo-7-phenyl-13,16-dithia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraene-3-thiolate is sourced from PubChem (CID 44661653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).