trisodium;tris([7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]methanone);methane;trihydroxide

C53H65N21Na3O6-3 — CID 158719851

About trisodium;tris([7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]methanone);methane;trihydroxide

trisodium;tris([7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]methanone);methane;trihydroxide (PubChem CID 158719851) has the molecular formula C53H65N21Na3O6-3 and a molecular weight of 1161.21 g/mol. Its IUPAC name is trisodium;tris([7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]methanone);methane;trihydroxide.

Molecular Properties

• Compound Name: trisodium;tris([7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]methanone);methane;trihydroxide
• PubChem CID: 158719851
• Molecular Formula: C53H65N21Na3O6-3
• Molecular Weight: 1161.21 g/mol
• Exact Mass: 1160.51
• IUPAC Name: trisodium;tris([7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]methanone);methane;trihydroxide
• SMILES: C.C.CCn1c([C-]=O)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21.CCn1c([C-]=O)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21.CCn1c([C-]=O)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21.[Na+].[Na+].[Na+].[OH-].[OH-].[OH-]
• InChI: InChI=1S/3C17H18N7O.2CH4.3Na.3H2O/c3*1-5-24-11(8-25)7-12-15-14(18-9-22(15)3)16(20-17(12)24)19-13-6-10(2)23(4)21-13;;;;;;;;/h3*6-7,9H,5H2,1-4H3,(H,19,20,21);2*1H4;;;;3*1H2/q3*-1;;;3*+1;;;/p-3
• InChIKey: ZEIWNAWRZVTGHL-UHFFFAOYSA-K
• XLogP: -1.69
• TPSA: 337.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 27
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1161.21
LogP ≤ 5	-1.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of trisodium;tris([7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]methanone);methane;trihydroxide?

The IUPAC name of trisodium;tris([7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]methanone);methane;trihydroxide (CID 158719851) is trisodium;tris([7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]methanone);methane;trihydroxide.

What is the SMILES notation for trisodium;tris([7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]methanone);methane;trihydroxide?

The canonical SMILES for trisodium;tris([7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]methanone);methane;trihydroxide is C.C.CCn1c([C-]=O)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21.CCn1c([C-]=O)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21.CCn1c([C-]=O)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21.[Na+].[Na+].[Na+].[OH-].[OH-].[OH-].

What is the InChIKey of trisodium;tris([7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]methanone);methane;trihydroxide?

The InChIKey is ZEIWNAWRZVTGHL-UHFFFAOYSA-K. The full InChI is InChI=1S/3C17H18N7O.2CH4.3Na.3H2O/c3*1-5-24-11(8-25)7-12-15-14(18-9-22(15)3)16(20-17(12)24)19-13-6-10(2)23(4)21-13;;;;;;;;/h3*6-7,9H,5H2,1-4H3,(H,19,20,21);2*1H4;;;;3*1H2/q3*-1;;;3*+1;;;/p-3.

What are the key properties of trisodium;tris([7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]methanone);methane;trihydroxide?

trisodium;tris([7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]methanone);methane;trihydroxide has a molecular weight of 1161.21 g/mol, XLogP of -1.69, 12 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;tris([7-[(1,5-dimethylpyrazol-3-yl)amino]-10-ethyl-3-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-11-yl]methanone);methane;trihydroxide is sourced from PubChem (CID 158719851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).