[1-[2-[2-amino-6-[[3-[[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanyl]phenyl]carbamoyl]benzoyl]amino]-4-tert-butylphenyl]sulfanylethylamino]-2-methylpropylidene]-dimethylazanium

C43H67N9O2S2+2 — CID 140802168

About [1-[2-[2-amino-6-[[3-[[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanyl]phenyl]carbamoyl]benzoyl]amino]-4-tert-butylphenyl]sulfanylethylamino]-2-methylpropylidene]-dimethylazanium

[1-[2-[2-amino-6-[[3-[[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanyl]phenyl]carbamoyl]benzoyl]amino]-4-tert-butylphenyl]sulfanylethylamino]-2-methylpropylidene]-dimethylazanium (PubChem CID 140802168) has the molecular formula C43H67N9O2S2+2 and a molecular weight of 806.20 g/mol. Its IUPAC name is [1-[2-[2-amino-6-[[3-[[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanyl]phenyl]carbamoyl]benzoyl]amino]-4-tert-butylphenyl]sulfanylethylamino]-2-methylpropylidene]-dimethylazanium.

Molecular Properties

• Compound Name: [1-[2-[2-amino-6-[[3-[[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanyl]phenyl]carbamoyl]benzoyl]amino]-4-tert-butylphenyl]sulfanylethylamino]-2-methylpropylidene]-dimethylazanium
• PubChem CID: 140802168
• Molecular Formula: C43H67N9O2S2+2
• Molecular Weight: 806.20 g/mol
• Exact Mass: 805.48
• IUPAC Name: [1-[2-[2-amino-6-[[3-[[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanyl]phenyl]carbamoyl]benzoyl]amino]-4-tert-butylphenyl]sulfanylethylamino]-2-methylpropylidene]-dimethylazanium
• SMILES: CC(C)C(NCCSc1c(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/C43H65N9O2S2/c1-27(2)38(50(9)10)46-18-20-55-36-32(44)23-30(42(3,4)5)25-34(36)48-39(53)28-16-15-17-29(22-28)40(54)49-35-26-31(43(6,7)8)24-33(45)37(35)56-21-19-47-41(51(11)12)52(13)14/h15-17,22-27H,18-21,44-45H2,1-14H3,(H2,48,49,53,54)/p+2
• InChIKey: JLXNAYYTWGVJPQ-UHFFFAOYSA-P
• XLogP: 6.83
• TPSA: 143.56 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.20
LogP ≤ 5	6.83
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 [1-[2-[2-amino-6-[[3-[[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanyl]phenyl]carbamoyl]benzoyl]amino]-4-tert-butylphenyl]sulfanylethylamino]-2-methylpropylidene]-dimethylazanium?

The IUPAC name of [1-[2-[2-amino-6-[[3-[[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanyl]phenyl]carbamoyl]benzoyl]amino]-4-tert-butylphenyl]sulfanylethylamino]-2-methylpropylidene]-dimethylazanium (CID 140802168) is [1-[2-[2-amino-6-[[3-[[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanyl]phenyl]carbamoyl]benzoyl]amino]-4-tert-butylphenyl]sulfanylethylamino]-2-methylpropylidene]-dimethylazanium.

What is the SMILES notation for [1-[2-[2-amino-6-[[3-[[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanyl]phenyl]carbamoyl]benzoyl]amino]-4-tert-butylphenyl]sulfanylethylamino]-2-methylpropylidene]-dimethylazanium?

The canonical SMILES for [1-[2-[2-amino-6-[[3-[[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanyl]phenyl]carbamoyl]benzoyl]amino]-4-tert-butylphenyl]sulfanylethylamino]-2-methylpropylidene]-dimethylazanium is CC(C)C(NCCSc1c(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 [1-[2-[2-amino-6-[[3-[[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanyl]phenyl]carbamoyl]benzoyl]amino]-4-tert-butylphenyl]sulfanylethylamino]-2-methylpropylidene]-dimethylazanium?

The InChIKey is JLXNAYYTWGVJPQ-UHFFFAOYSA-P. The full InChI is InChI=1S/C43H65N9O2S2/c1-27(2)38(50(9)10)46-18-20-55-36-32(44)23-30(42(3,4)5)25-34(36)48-39(53)28-16-15-17-29(22-28)40(54)49-35-26-31(43(6,7)8)24-33(45)37(35)56-21-19-47-41(51(11)12)52(13)14/h15-17,22-27H,18-21,44-45H2,1-14H3,(H2,48,49,53,54)/p+2.

What are the key properties of [1-[2-[2-amino-6-[[3-[[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanyl]phenyl]carbamoyl]benzoyl]amino]-4-tert-butylphenyl]sulfanylethylamino]-2-methylpropylidene]-dimethylazanium?

[1-[2-[2-amino-6-[[3-[[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanyl]phenyl]carbamoyl]benzoyl]amino]-4-tert-butylphenyl]sulfanylethylamino]-2-methylpropylidene]-dimethylazanium has a molecular weight of 806.20 g/mol, XLogP of 6.83, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[2-[2-amino-6-[[3-[[3-amino-5-tert-butyl-2-[2-[[dimethylamino(dimethylazaniumylidene)methyl]amino]ethylsulfanyl]phenyl]carbamoyl]benzoyl]amino]-4-tert-butylphenyl]sulfanylethylamino]-2-methylpropylidene]-dimethylazanium is sourced from PubChem (CID 140802168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).