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

C24H28F3N4O2S2+ — CID 54588595

IUPAC1,9-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazine
SMILESCc1cc(=[N+]2CCCC2)cc2sc3cc(N4CCN(S(=O)(=O)CC(F)(F)F)CC4)cc(C)c3nc1-2
InChIInChI=1S/C24H28F3N4O2S2/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/q+1
InChIKeyJKMBUXUHUZYHGY-UHFFFAOYSA-N
MW525.64 g/mol
LogP3.60
Rot. Bonds3

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

1,9-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazine (PubChem CID 54588595) has the molecular formula C24H28F3N4O2S2+ and a molecular weight of 525.64 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.

Molecular Properties

Compound Name1,9-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazine
PubChem CID54588595
Molecular FormulaC24H28F3N4O2S2+
Molecular Weight525.64 g/mol
Exact Mass525.16
IUPAC Name1,9-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazine
SMILESCc1cc(=[N+]2CCCC2)cc2sc3cc(N4CCN(S(=O)(=O)CC(F)(F)F)CC4)cc(C)c3nc1-2
InChIInChI=1S/C24H28F3N4O2S2/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/q+1
InChIKeyJKMBUXUHUZYHGY-UHFFFAOYSA-N
XLogP3.60
TPSA56.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.64
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 76310844
CID 76310844
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CID 76310846
CID 54588592
CID 54588592
CID 54588593
CID 54588593
CID 54588594
CID 54588594
CID 68227225
CID 68227225
CID 68291951
CID 68291951
CID 86667000
CID 86667000
CID 86667036
CID 86667036
CID 86667037
CID 86667037
CID 87411002
CID 87411002
CID 87411018
CID 87411018

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?
The IUPAC name of 1,9-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazine (CID 54588595) is 1,9-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazine.
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?
The canonical SMILES for 1,9-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazine is Cc1cc(=[N+]2CCCC2)cc2sc3cc(N4CCN(S(=O)(=O)CC(F)(F)F)CC4)cc(C)c3nc1-2.
What is the InChIKey of 1,9-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazine?
The InChIKey is JKMBUXUHUZYHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N4O2S2/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/q+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?
1,9-dimethyl-3-pyrrolidin-1-ium-1-ylidene-7-[4-(2,2,2-trifluoroethylsulfonyl)piperazin-1-yl]phenothiazine has a molecular weight of 525.64 g/mol, XLogP of 3.60, 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 is sourced from PubChem (CID 54588595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).