1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;3-octadecyl-1H-imidazol-3-ium

C24H47N3O4S2 — CID 161139240

About 1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;3-octadecyl-1H-imidazol-3-ium

1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;3-octadecyl-1H-imidazol-3-ium (PubChem CID 161139240) has the molecular formula C24H47N3O4S2 and a molecular weight of 505.79 g/mol. Its IUPAC name is 1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;3-octadecyl-1H-imidazol-3-ium.

Molecular Properties

• Compound Name: 1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;3-octadecyl-1H-imidazol-3-ium
• PubChem CID: 161139240
• Molecular Formula: C24H47N3O4S2
• Molecular Weight: 505.79 g/mol
• Exact Mass: 505.30
• IUPAC Name: 1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;3-octadecyl-1H-imidazol-3-ium
• SMILES: CCCCCCCCCCCCCCCCCC[n+]1cc[nH]c1.O=S1(=O)CCCS(=O)(=O)[N-]1
• InChI: InChI=1S/C21H40N2.C3H6NO4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-20-18-22-21-23;5-9(6)2-1-3-10(7,8)4-9/h18,20-21H,2-17,19H2,1H3;1-3H2/q;-1/p+1
• InChIKey: UNFBRJNUBBLZBJ-UHFFFAOYSA-O
• XLogP: 5.99
• TPSA: 102.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.79
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;3-octadecyl-1H-imidazol-3-ium?

The IUPAC name of 1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;3-octadecyl-1H-imidazol-3-ium (CID 161139240) is 1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;3-octadecyl-1H-imidazol-3-ium.

What is the SMILES notation for 1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;3-octadecyl-1H-imidazol-3-ium?

The canonical SMILES for 1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;3-octadecyl-1H-imidazol-3-ium is CCCCCCCCCCCCCCCCCC[n+]1cc[nH]c1.O=S1(=O)CCCS(=O)(=O)[N-]1.

What is the InChIKey of 1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;3-octadecyl-1H-imidazol-3-ium?

The InChIKey is UNFBRJNUBBLZBJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H40N2.C3H6NO4S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-20-18-22-21-23;5-9(6)2-1-3-10(7,8)4-9/h18,20-21H,2-17,19H2,1H3;1-3H2/q;-1/p+1.

What are the key properties of 1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;3-octadecyl-1H-imidazol-3-ium?

1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;3-octadecyl-1H-imidazol-3-ium has a molecular weight of 505.79 g/mol, XLogP of 5.99, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1λ6,3λ6-dithia-2-azanidacyclohexane 1,1,3,3-tetraoxide;3-octadecyl-1H-imidazol-3-ium is sourced from PubChem (CID 161139240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).