1,9-dimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-ium-1-ylidene]phenothiazin-3-amine

C19H20F3N4O2S2+ — CID 152765416

IUPAC1,9-dimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-ium-1-ylidene]phenothiazin-3-amine
SMILESCc1cc(=[N+]2CCN(S(=O)(=O)C(F)(F)F)CC2)cc2sc3cc(N)cc(C)c3nc1-2
InChIInChI=1S/C19H19F3N4O2S2/c1-11-7-13(23)9-15-17(11)24-18-12(2)8-14(10-16(18)29-15)25-3-5-26(6-4-25)30(27,28)19(20,21)22/h7-10,23H,3-6H2,1-2H3/p+1
InChIKeyCYKWZJXQXVFWEP-UHFFFAOYSA-O
MW457.52 g/mol
LogP2.54
Rot. Bonds1

About 1,9-dimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-ium-1-ylidene]phenothiazin-3-amine

1,9-dimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-ium-1-ylidene]phenothiazin-3-amine (PubChem CID 152765416) has the molecular formula C19H20F3N4O2S2+ and a molecular weight of 457.52 g/mol. Its IUPAC name is 1,9-dimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-ium-1-ylidene]phenothiazin-3-amine.

Molecular Properties

Compound Name1,9-dimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-ium-1-ylidene]phenothiazin-3-amine
PubChem CID152765416
Molecular FormulaC19H20F3N4O2S2+
Molecular Weight457.52 g/mol
Exact Mass457.10
IUPAC Name1,9-dimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-ium-1-ylidene]phenothiazin-3-amine
SMILESCc1cc(=[N+]2CCN(S(=O)(=O)C(F)(F)F)CC2)cc2sc3cc(N)cc(C)c3nc1-2
InChIInChI=1S/C19H19F3N4O2S2/c1-11-7-13(23)9-15-17(11)24-18-12(2)8-14(10-16(18)29-15)25-3-5-26(6-4-25)30(27,28)19(20,21)22/h7-10,23H,3-6H2,1-2H3/p+1
InChIKeyCYKWZJXQXVFWEP-UHFFFAOYSA-O
XLogP2.54
TPSA79.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-7-[4-(trifluoromethylsulfonyl)piperazin-1-ium-1-ylidene]phenothiazin-3-amine?
The IUPAC name of 1,9-dimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-ium-1-ylidene]phenothiazin-3-amine (CID 152765416) is 1,9-dimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-ium-1-ylidene]phenothiazin-3-amine.
What is the SMILES notation for 1,9-dimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-ium-1-ylidene]phenothiazin-3-amine?
The canonical SMILES for 1,9-dimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-ium-1-ylidene]phenothiazin-3-amine is Cc1cc(=[N+]2CCN(S(=O)(=O)C(F)(F)F)CC2)cc2sc3cc(N)cc(C)c3nc1-2.
What is the InChIKey of 1,9-dimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-ium-1-ylidene]phenothiazin-3-amine?
The InChIKey is CYKWZJXQXVFWEP-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H19F3N4O2S2/c1-11-7-13(23)9-15-17(11)24-18-12(2)8-14(10-16(18)29-15)25-3-5-26(6-4-25)30(27,28)19(20,21)22/h7-10,23H,3-6H2,1-2H3/p+1.
What are the key properties of 1,9-dimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-ium-1-ylidene]phenothiazin-3-amine?
1,9-dimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-ium-1-ylidene]phenothiazin-3-amine has a molecular weight of 457.52 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dimethyl-7-[4-(trifluoromethylsulfonyl)piperazin-1-ium-1-ylidene]phenothiazin-3-amine is sourced from PubChem (CID 152765416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).