[(3aS,6S,6aS)-6-[5-[2-[2-[2-[2-[[1-(2,2-dimethylpropyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium

C27H46N7O6S+ — CID 170048066

About [(3aS,6S,6aS)-6-[5-[2-[2-[2-[2-[[1-(2,2-dimethylpropyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium

[(3aS,6S,6aS)-6-[5-[2-[2-[2-[2-[[1-(2,2-dimethylpropyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium (PubChem CID 170048066) has the molecular formula C27H46N7O6S+ and a molecular weight of 596.78 g/mol. Its IUPAC name is [(3aS,6S,6aS)-6-[5-[2-[2-[2-[2-[[1-(2,2-dimethylpropyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium.

Molecular Properties

• Compound Name: [(3aS,6S,6aS)-6-[5-[2-[2-[2-[2-[[1-(2,2-dimethylpropyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium
• PubChem CID: 170048066
• Molecular Formula: C27H46N7O6S+
• Molecular Weight: 596.78 g/mol
• Exact Mass: 596.32
• IUPAC Name: [(3aS,6S,6aS)-6-[5-[2-[2-[2-[2-[[1-(2,2-dimethylpropyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium
• SMILES: C#[N+][C@]12CS[C@@H](CCCCC(=O)NCCOCCOCCOCCOCc3cn(CC(C)(C)C)nn3)[C@H]1NC(=O)N2
• InChI: InChI=1S/C27H45N7O6S/c1-26(2,3)19-34-17-21(32-33-34)18-40-16-15-39-14-13-38-12-11-37-10-9-29-23(35)8-6-5-7-22-24-27(28-4,20-41-22)31-25(36)30-24/h4,17,22,24H,5-16,18-20H2,1-3H3,(H2-,29,30,31,35,36)/p+1/t22-,24+,27-/m0/s1
• InChIKey: CEPVUFZJRBGLJD-LLGBQNBKSA-O
• XLogP: 2.02
• TPSA: 142.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.78
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3aS,6S,6aS)-6-[5-[2-[2-[2-[2-[[1-(2,2-dimethylpropyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium?

The IUPAC name of [(3aS,6S,6aS)-6-[5-[2-[2-[2-[2-[[1-(2,2-dimethylpropyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium (CID 170048066) is [(3aS,6S,6aS)-6-[5-[2-[2-[2-[2-[[1-(2,2-dimethylpropyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium.

What is the SMILES notation for [(3aS,6S,6aS)-6-[5-[2-[2-[2-[2-[[1-(2,2-dimethylpropyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium?

The canonical SMILES for [(3aS,6S,6aS)-6-[5-[2-[2-[2-[2-[[1-(2,2-dimethylpropyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium is C#[N+][C@]12CS[C@@H](CCCCC(=O)NCCOCCOCCOCCOCc3cn(CC(C)(C)C)nn3)[C@H]1NC(=O)N2.

What is the InChIKey of [(3aS,6S,6aS)-6-[5-[2-[2-[2-[2-[[1-(2,2-dimethylpropyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium?

The InChIKey is CEPVUFZJRBGLJD-LLGBQNBKSA-O. The full InChI is InChI=1S/C27H45N7O6S/c1-26(2,3)19-34-17-21(32-33-34)18-40-16-15-39-14-13-38-12-11-37-10-9-29-23(35)8-6-5-7-22-24-27(28-4,20-41-22)31-25(36)30-24/h4,17,22,24H,5-16,18-20H2,1-3H3,(H2-,29,30,31,35,36)/p+1/t22-,24+,27-/m0/s1.

What are the key properties of [(3aS,6S,6aS)-6-[5-[2-[2-[2-[2-[[1-(2,2-dimethylpropyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium?

[(3aS,6S,6aS)-6-[5-[2-[2-[2-[2-[[1-(2,2-dimethylpropyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium has a molecular weight of 596.78 g/mol, XLogP of 2.02, 20 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,6S,6aS)-6-[5-[2-[2-[2-[2-[[1-(2,2-dimethylpropyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-5-oxopentyl]-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-3a-yl]-methylidyneazanium is sourced from PubChem (CID 170048066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).