N,N,1-triethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine;2,2,2-trifluoroacetate

C24H29F3N4O2S — CID 45375811

IUPACN,N,1-triethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine;2,2,2-trifluoroacetate
SMILESCCc1cc(N(CC)CC)cc2sc3cc(=[N+]4CCNCC4)ccc-3nc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H29N4S.C2HF3O2/c1-4-16-13-18(25(5-2)6-3)15-21-22(16)24-19-8-7-17(14-20(19)27-21)26-11-9-23-10-12-26;3-2(4,5)1(6)7/h7-8,13-15,23H,4-6,9-12H2,1-3H3;(H,6,7)/q+1;/p-1
InChIKeyUNSWDUJXUZEBBX-UHFFFAOYSA-M
MW494.58 g/mol
LogP2.48
Rot. Bonds4

About N,N,1-triethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine;2,2,2-trifluoroacetate

N,N,1-triethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine;2,2,2-trifluoroacetate (PubChem CID 45375811) has the molecular formula C24H29F3N4O2S and a molecular weight of 494.58 g/mol. Its IUPAC name is N,N,1-triethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN,N,1-triethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine;2,2,2-trifluoroacetate
PubChem CID45375811
Molecular FormulaC24H29F3N4O2S
Molecular Weight494.58 g/mol
Exact Mass494.20
IUPAC NameN,N,1-triethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine;2,2,2-trifluoroacetate
SMILESCCc1cc(N(CC)CC)cc2sc3cc(=[N+]4CCNCC4)ccc-3nc12.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H29N4S.C2HF3O2/c1-4-16-13-18(25(5-2)6-3)15-21-22(16)24-19-8-7-17(14-20(19)27-21)26-11-9-23-10-12-26;3-2(4,5)1(6)7/h7-8,13-15,23H,4-6,9-12H2,1-3H3;(H,6,7)/q+1;/p-1
InChIKeyUNSWDUJXUZEBBX-UHFFFAOYSA-M
XLogP2.48
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N,N,1-triethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine;2,2,2-trifluoroacetate?
The IUPAC name of N,N,1-triethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine;2,2,2-trifluoroacetate (CID 45375811) is N,N,1-triethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine;2,2,2-trifluoroacetate.
What is the SMILES notation for N,N,1-triethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine;2,2,2-trifluoroacetate?
The canonical SMILES for N,N,1-triethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine;2,2,2-trifluoroacetate is CCc1cc(N(CC)CC)cc2sc3cc(=[N+]4CCNCC4)ccc-3nc12.O=C([O-])C(F)(F)F.
What is the InChIKey of N,N,1-triethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine;2,2,2-trifluoroacetate?
The InChIKey is UNSWDUJXUZEBBX-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H29N4S.C2HF3O2/c1-4-16-13-18(25(5-2)6-3)15-21-22(16)24-19-8-7-17(14-20(19)27-21)26-11-9-23-10-12-26;3-2(4,5)1(6)7/h7-8,13-15,23H,4-6,9-12H2,1-3H3;(H,6,7)/q+1;/p-1.
What are the key properties of N,N,1-triethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine;2,2,2-trifluoroacetate?
N,N,1-triethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine;2,2,2-trifluoroacetate has a molecular weight of 494.58 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,1-triethyl-7-piperazin-1-ium-1-ylidenephenothiazin-3-amine;2,2,2-trifluoroacetate is sourced from PubChem (CID 45375811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).