1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(trifluoromethylsulfonyl)azanium

C28H30F6NO6S3+ — CID 87409151

IUPAC1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(trifluoromethylsulfonyl)azanium
SMILESCC(OC(Oc1ccccc1Sc1ccccc1)C12CC3CC(CC(C3)C1C)C2)=[N+](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C28H30F6NO6S3/c1-17-21-13-19-12-20(14-21)16-26(17,15-19)25(41-23-10-6-7-11-24(23)42-22-8-4-3-5-9-22)40-18(2)35(43(36,37)27(29,30)31)44(38,39)28(32,33)34/h3-11,17,19-21,25H,12-16H2,1-2H3/q+1
InChIKeyRTKHPJJUUDUZDP-UHFFFAOYSA-N
MW686.74 g/mol
LogP7.15
Rot. Bonds8

About 1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(trifluoromethylsulfonyl)azanium

1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(trifluoromethylsulfonyl)azanium (PubChem CID 87409151) has the molecular formula C28H30F6NO6S3+ and a molecular weight of 686.74 g/mol. Its IUPAC name is 1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(trifluoromethylsulfonyl)azanium.

Molecular Properties

Compound Name1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(trifluoromethylsulfonyl)azanium
PubChem CID87409151
Molecular FormulaC28H30F6NO6S3+
Molecular Weight686.74 g/mol
Exact Mass686.11
IUPAC Name1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(trifluoromethylsulfonyl)azanium
SMILESCC(OC(Oc1ccccc1Sc1ccccc1)C12CC3CC(CC(C3)C1C)C2)=[N+](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C28H30F6NO6S3/c1-17-21-13-19-12-20(14-21)16-26(17,15-19)25(41-23-10-6-7-11-24(23)42-22-8-4-3-5-9-22)40-18(2)35(43(36,37)27(29,30)31)44(38,39)28(32,33)34/h3-11,17,19-21,25H,12-16H2,1-2H3/q+1
InChIKeyRTKHPJJUUDUZDP-UHFFFAOYSA-N
XLogP7.15
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.74
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(trifluoromethylsulfonyl)azanium?
The IUPAC name of 1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(trifluoromethylsulfonyl)azanium (CID 87409151) is 1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(trifluoromethylsulfonyl)azanium.
What is the SMILES notation for 1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(trifluoromethylsulfonyl)azanium?
The canonical SMILES for 1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(trifluoromethylsulfonyl)azanium is CC(OC(Oc1ccccc1Sc1ccccc1)C12CC3CC(CC(C3)C1C)C2)=[N+](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(trifluoromethylsulfonyl)azanium?
The InChIKey is RTKHPJJUUDUZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F6NO6S3/c1-17-21-13-19-12-20(14-21)16-26(17,15-19)25(41-23-10-6-7-11-24(23)42-22-8-4-3-5-9-22)40-18(2)35(43(36,37)27(29,30)31)44(38,39)28(32,33)34/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(trifluoromethylsulfonyl)azanium?
1-[(2-methyl-1-adamantyl)-(2-phenylsulfanylphenoxy)methoxy]ethylidene-bis(trifluoromethylsulfonyl)azanium has a molecular weight of 686.74 g/mol, XLogP of 7.15, 8 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(trifluoromethylsulfonyl)azanium is sourced from PubChem (CID 87409151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).