[[2-[2-amino-6-[2-[3-[2-[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylethylamino]-(dimethylamino)methylidene]-dimethylazanium

C44H68N8O2S2+2 — CID 160610820

About [[2-[2-amino-6-[2-[3-[2-[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylethylamino]-(dimethylamino)methylidene]-dimethylazanium

[[2-[2-amino-6-[2-[3-[2-[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylethylamino]-(dimethylamino)methylidene]-dimethylazanium (PubChem CID 160610820) has the molecular formula C44H68N8O2S2+2 and a molecular weight of 805.22 g/mol. Its IUPAC name is [[2-[2-amino-6-[2-[3-[2-[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylethylamino]-(dimethylamino)methylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [[2-[2-amino-6-[2-[3-[2-[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylethylamino]-(dimethylamino)methylidene]-dimethylazanium
• PubChem CID: 160610820
• Molecular Formula: C44H68N8O2S2+2
• Molecular Weight: 805.22 g/mol
• Exact Mass: 804.49
• IUPAC Name: [[2-[2-amino-6-[2-[3-[2-[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylethylamino]-(dimethylamino)methylidene]-dimethylazanium
• SMILES: CN(C)C(NCCSc1c(N)cc(C(C)(C)C)cc1CC(=O)c1cccc(C(=O)Cc2cc(C(C)(C)C)cc(N)c2SCCNC(N(C)C)=[N+](C)C)c1)=[N+](C)C
• InChI: InChI=1S/C44H66N8O2S2/c1-43(2,3)33-23-31(39(35(45)27-33)55-20-18-47-41(49(7)8)50(9)10)25-37(53)29-16-15-17-30(22-29)38(54)26-32-24-34(44(4,5)6)28-36(46)40(32)56-21-19-48-42(51(11)12)52(13)14/h15-17,22-24,27-28H,18-21,25-26,45-46H2,1-14H3/p+2
• InChIKey: UYLVZKFXIXQJIF-UHFFFAOYSA-P
• XLogP: 6.04
• TPSA: 122.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.22
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[2-[2-amino-6-[2-[3-[2-[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylethylamino]-(dimethylamino)methylidene]-dimethylazanium?

The IUPAC name of [[2-[2-amino-6-[2-[3-[2-[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylethylamino]-(dimethylamino)methylidene]-dimethylazanium (CID 160610820) is [[2-[2-amino-6-[2-[3-[2-[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylethylamino]-(dimethylamino)methylidene]-dimethylazanium.

What is the SMILES notation for [[2-[2-amino-6-[2-[3-[2-[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylethylamino]-(dimethylamino)methylidene]-dimethylazanium?

The canonical SMILES for [[2-[2-amino-6-[2-[3-[2-[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylethylamino]-(dimethylamino)methylidene]-dimethylazanium is CN(C)C(NCCSc1c(N)cc(C(C)(C)C)cc1CC(=O)c1cccc(C(=O)Cc2cc(C(C)(C)C)cc(N)c2SCCNC(N(C)C)=[N+](C)C)c1)=[N+](C)C.

What is the InChIKey of [[2-[2-amino-6-[2-[3-[2-[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylethylamino]-(dimethylamino)methylidene]-dimethylazanium?

The InChIKey is UYLVZKFXIXQJIF-UHFFFAOYSA-P. The full InChI is InChI=1S/C44H66N8O2S2/c1-43(2,3)33-23-31(39(35(45)27-33)55-20-18-47-41(49(7)8)50(9)10)25-37(53)29-16-15-17-30(22-29)38(54)26-32-24-34(44(4,5)6)28-36(46)40(32)56-21-19-48-42(51(11)12)52(13)14/h15-17,22-24,27-28H,18-21,25-26,45-46H2,1-14H3/p+2.

What are the key properties of [[2-[2-amino-6-[2-[3-[2-[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylethylamino]-(dimethylamino)methylidene]-dimethylazanium?

[[2-[2-amino-6-[2-[3-[2-[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylethylamino]-(dimethylamino)methylidene]-dimethylazanium has a molecular weight of 805.22 g/mol, XLogP of 6.04, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[2-amino-6-[2-[3-[2-[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanyl]phenyl]acetyl]phenyl]-2-oxoethyl]-4-tert-butylphenyl]sulfanylethylamino]-(dimethylamino)methylidene]-dimethylazanium is sourced from PubChem (CID 160610820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).