[[2-[2-amino-6-[[3-[[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanylmethyl]phenyl]carbamoyl]benzoyl]amino]-4-tert-butylphenyl]sulfanylethylamino]-(dimethylamino)methylidene]-dimethylazanium

C43H68N10O2S2+2 — CID 123849424

About [[2-[2-amino-6-[[3-[[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanylmethyl]phenyl]carbamoyl]benzoyl]amino]-4-tert-butylphenyl]sulfanylethylamino]-(dimethylamino)methylidene]-dimethylazanium

[[2-[2-amino-6-[[3-[[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanylmethyl]phenyl]carbamoyl]benzoyl]amino]-4-tert-butylphenyl]sulfanylethylamino]-(dimethylamino)methylidene]-dimethylazanium (PubChem CID 123849424) has the molecular formula C43H68N10O2S2+2 and a molecular weight of 821.22 g/mol. Its IUPAC name is [[2-[2-amino-6-[[3-[[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanylmethyl]phenyl]carbamoyl]benzoyl]amino]-4-tert-butylphenyl]sulfanylethylamino]-(dimethylamino)methylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [[2-[2-amino-6-[[3-[[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanylmethyl]phenyl]carbamoyl]benzoyl]amino]-4-tert-butylphenyl]sulfanylethylamino]-(dimethylamino)methylidene]-dimethylazanium
• PubChem CID: 123849424
• Molecular Formula: C43H68N10O2S2+2
• Molecular Weight: 821.22 g/mol
• Exact Mass: 820.50
• IUPAC Name: [[2-[2-amino-6-[[3-[[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanylmethyl]phenyl]carbamoyl]benzoyl]amino]-4-tert-butylphenyl]sulfanylethylamino]-(dimethylamino)methylidene]-dimethylazanium
• SMILES: CN(C)C(NCCSCc1c(N)cc(C(C)(C)C)cc1NC(=O)c1cccc(C(=O)Nc2cc(C(C)(C)C)cc(N)c2SCCNC(N(C)C)=[N+](C)C)c1)=[N+](C)C
• InChI: InChI=1S/C43H66N10O2S2/c1-42(2,3)30-23-33(44)32(27-56-20-18-46-40(50(7)8)51(9)10)35(25-30)48-38(54)28-16-15-17-29(22-28)39(55)49-36-26-31(43(4,5)6)24-34(45)37(36)57-21-19-47-41(52(11)12)53(13)14/h15-17,22-26H,18-21,27,44-45H2,1-14H3,(H2,48,49,54,55)/p+2
• InChIKey: WMHALSNGSAWHKG-UHFFFAOYSA-P
• XLogP: 5.83
• TPSA: 146.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	821.22
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	6
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-[[3-[[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanylmethyl]phenyl]carbamoyl]benzoyl]amino]-4-tert-butylphenyl]sulfanylethylamino]-(dimethylamino)methylidene]-dimethylazanium?

The IUPAC name of [[2-[2-amino-6-[[3-[[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanylmethyl]phenyl]carbamoyl]benzoyl]amino]-4-tert-butylphenyl]sulfanylethylamino]-(dimethylamino)methylidene]-dimethylazanium (CID 123849424) is [[2-[2-amino-6-[[3-[[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanylmethyl]phenyl]carbamoyl]benzoyl]amino]-4-tert-butylphenyl]sulfanylethylamino]-(dimethylamino)methylidene]-dimethylazanium.

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

The canonical SMILES for [[2-[2-amino-6-[[3-[[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanylmethyl]phenyl]carbamoyl]benzoyl]amino]-4-tert-butylphenyl]sulfanylethylamino]-(dimethylamino)methylidene]-dimethylazanium is CN(C)C(NCCSCc1c(N)cc(C(C)(C)C)cc1NC(=O)c1cccc(C(=O)Nc2cc(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-[[3-[[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanylmethyl]phenyl]carbamoyl]benzoyl]amino]-4-tert-butylphenyl]sulfanylethylamino]-(dimethylamino)methylidene]-dimethylazanium?

The InChIKey is WMHALSNGSAWHKG-UHFFFAOYSA-P. The full InChI is InChI=1S/C43H66N10O2S2/c1-42(2,3)30-23-33(44)32(27-56-20-18-46-40(50(7)8)51(9)10)35(25-30)48-38(54)28-16-15-17-29(22-28)39(55)49-36-26-31(43(4,5)6)24-34(45)37(36)57-21-19-47-41(52(11)12)53(13)14/h15-17,22-26H,18-21,27,44-45H2,1-14H3,(H2,48,49,54,55)/p+2.

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

[[2-[2-amino-6-[[3-[[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanylmethyl]phenyl]carbamoyl]benzoyl]amino]-4-tert-butylphenyl]sulfanylethylamino]-(dimethylamino)methylidene]-dimethylazanium has a molecular weight of 821.22 g/mol, XLogP of 5.83, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[2-amino-6-[[3-[[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanylmethyl]phenyl]carbamoyl]benzoyl]amino]-4-tert-butylphenyl]sulfanylethylamino]-(dimethylamino)methylidene]-dimethylazanium is sourced from PubChem (CID 123849424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).