1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium

C34H30F18NO6S3+ — CID 87408468

About 1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium

1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium (PubChem CID 87408468) has the molecular formula C34H30F18NO6S3+ and a molecular weight of 986.78 g/mol. Its IUPAC name is 1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium.

Molecular Properties

• Compound Name: 1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium
• PubChem CID: 87408468
• Molecular Formula: C34H30F18NO6S3+
• Molecular Weight: 986.78 g/mol
• Exact Mass: 986.09
• IUPAC Name: 1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium
• SMILES: CC(OC(Oc1ccccc1Sc1ccccc1)C12CC3CC(CC(C3)C1C)C2)=[N+](S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
• InChI: InChI=1S/C34H30F18NO6S3/c1-17-21-13-19-12-20(14-21)16-26(17,15-19)25(59-23-10-6-7-11-24(23)60-22-8-4-3-5-9-22)58-18(2)53(61(54,55)33(49,50)29(39,40)27(35,36)31(43,44)45)62(56,57)34(51,52)30(41,42)28(37,38)32(46,47)48/h3-11,17,19-21,25H,12-16H2,1-2H3/q+1
• InChIKey: ICUIKOBAAGOHJJ-UHFFFAOYSA-N
• XLogP: 10.96
• TPSA: 89.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.78
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium?

The IUPAC name of 1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium (CID 87408468) is 1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium.

What is the SMILES notation for 1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium?

The canonical SMILES for 1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium is CC(OC(Oc1ccccc1Sc1ccccc1)C12CC3CC(CC(C3)C1C)C2)=[N+](S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.

What is the InChIKey of 1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium?

The InChIKey is ICUIKOBAAGOHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F18NO6S3/c1-17-21-13-19-12-20(14-21)16-26(17,15-19)25(59-23-10-6-7-11-24(23)60-22-8-4-3-5-9-22)58-18(2)53(61(54,55)33(49,50)29(39,40)27(35,36)31(43,44)45)62(56,57)34(51,52)30(41,42)28(37,38)32(46,47)48/h3-11,17,19-21,25H,12-16H2,1-2H3/q+1.

What are the key properties of 1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium?

1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium has a molecular weight of 986.78 g/mol, XLogP of 10.96, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)azanium is sourced from PubChem (CID 87408468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).