1,9-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazine iodide

C24H28F3IN4O2S2 — CID 54588594

IUPAC1,9-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazine iodide
SMILESCc1cc(=[N+]2CCCC2)cc2sc3cc(N4CCN(S(=O)(=O)CC(F)(F)F)CC4)cc(C)c3nc1-2.[I-]
InChIInChI=1S/C24H28F3N4O2S2.HI/c1-16-11-18(29-5-3-4-6-29)13-20-22(16)28-23-17(2)12-19(14-21(23)34-20)30-7-9-31(10-8-30)35(32,33)15-24(25,26)27;/h11-14H,3-10,15H2,1-2H3;1H/q+1;/p-1
InChIKeyFRARESFKTUKIGF-UHFFFAOYSA-M
MW652.55 g/mol
LogP0.60
Rot. Bonds3

About 1,9-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazine iodide

1,9-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazine iodide (PubChem CID 54588594) has the molecular formula C24H28F3IN4O2S2 and a molecular weight of 652.55 g/mol. Its IUPAC name is 1,9-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazine iodide.

Molecular Properties

Compound Name1,9-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazine iodide
PubChem CID54588594
Molecular FormulaC24H28F3IN4O2S2
Molecular Weight652.55 g/mol
Exact Mass652.07
IUPAC Name1,9-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazine iodide
SMILESCc1cc(=[N+]2CCCC2)cc2sc3cc(N4CCN(S(=O)(=O)CC(F)(F)F)CC4)cc(C)c3nc1-2.[I-]
InChIInChI=1S/C24H28F3N4O2S2.HI/c1-16-11-18(29-5-3-4-6-29)13-20-22(16)28-23-17(2)12-19(14-21(23)34-20)30-7-9-31(10-8-30)35(32,33)15-24(25,26)27;/h11-14H,3-10,15H2,1-2H3;1H/q+1;/p-1
InChIKeyFRARESFKTUKIGF-UHFFFAOYSA-M
XLogP0.60
TPSA56.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.55
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_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 1,9-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazine iodide?
The IUPAC name of 1,9-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazine iodide (CID 54588594) is 1,9-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazine iodide.
What is the SMILES notation for 1,9-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazine iodide?
The canonical SMILES for 1,9-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazine iodide is Cc1cc(=[N+]2CCCC2)cc2sc3cc(N4CCN(S(=O)(=O)CC(F)(F)F)CC4)cc(C)c3nc1-2.[I-].
What is the InChIKey of 1,9-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazine iodide?
The InChIKey is FRARESFKTUKIGF-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H28F3N4O2S2.HI/c1-16-11-18(29-5-3-4-6-29)13-20-22(16)28-23-17(2)12-19(14-21(23)34-20)30-7-9-31(10-8-30)35(32,33)15-24(25,26)27;/h11-14H,3-10,15H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1,9-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazine iodide?
1,9-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazine iodide has a molecular weight of 652.55 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazine iodide is sourced from PubChem (CID 54588594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).