N,N-diethyl-1-phenyl-4-[(E)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine;2,2,2-trifluoroacetate

C32H30F3N3O2S — CID 46917006

IUPACN,N-diethyl-1-phenyl-4-[(E)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine;2,2,2-trifluoroacetate
SMILESCCN(CC)c1cc(/C=C2/Sc3cccc4c3N2CCC4)c2ccccc2[n+]1-c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C30H30N3S.C2HF3O2/c1-3-31(4-2)28-20-23(21-29-32-19-11-13-22-12-10-18-27(34-29)30(22)32)25-16-8-9-17-26(25)33(28)24-14-6-5-7-15-24;3-2(4,5)1(6)7/h5-10,12,14-18,20-21H,3-4,11,13,19H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyRFHPZPHROHTJCB-UHFFFAOYSA-M
MW577.67 g/mol
LogP6.12
Rot. Bonds5

About N,N-diethyl-1-phenyl-4-[(E)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine;2,2,2-trifluoroacetate

N,N-diethyl-1-phenyl-4-[(E)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine;2,2,2-trifluoroacetate (PubChem CID 46917006) has the molecular formula C32H30F3N3O2S and a molecular weight of 577.67 g/mol. Its IUPAC name is N,N-diethyl-1-phenyl-4-[(E)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN,N-diethyl-1-phenyl-4-[(E)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine;2,2,2-trifluoroacetate
PubChem CID46917006
Molecular FormulaC32H30F3N3O2S
Molecular Weight577.67 g/mol
Exact Mass577.20
IUPAC NameN,N-diethyl-1-phenyl-4-[(E)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine;2,2,2-trifluoroacetate
SMILESCCN(CC)c1cc(/C=C2/Sc3cccc4c3N2CCC4)c2ccccc2[n+]1-c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C30H30N3S.C2HF3O2/c1-3-31(4-2)28-20-23(21-29-32-19-11-13-22-12-10-18-27(34-29)30(22)32)25-16-8-9-17-26(25)33(28)24-14-6-5-7-15-24;3-2(4,5)1(6)7/h5-10,12,14-18,20-21H,3-4,11,13,19H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyRFHPZPHROHTJCB-UHFFFAOYSA-M
XLogP6.12
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.67
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-1-phenyl-4-[(E)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine;2,2,2-trifluoroacetate?
The IUPAC name of N,N-diethyl-1-phenyl-4-[(E)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine;2,2,2-trifluoroacetate (CID 46917006) is N,N-diethyl-1-phenyl-4-[(E)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine;2,2,2-trifluoroacetate.
What is the SMILES notation for N,N-diethyl-1-phenyl-4-[(E)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine;2,2,2-trifluoroacetate?
The canonical SMILES for N,N-diethyl-1-phenyl-4-[(E)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine;2,2,2-trifluoroacetate is CCN(CC)c1cc(/C=C2/Sc3cccc4c3N2CCC4)c2ccccc2[n+]1-c1ccccc1.O=C([O-])C(F)(F)F.
What is the InChIKey of N,N-diethyl-1-phenyl-4-[(E)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine;2,2,2-trifluoroacetate?
The InChIKey is RFHPZPHROHTJCB-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H30N3S.C2HF3O2/c1-3-31(4-2)28-20-23(21-29-32-19-11-13-22-12-10-18-27(34-29)30(22)32)25-16-8-9-17-26(25)33(28)24-14-6-5-7-15-24;3-2(4,5)1(6)7/h5-10,12,14-18,20-21H,3-4,11,13,19H2,1-2H3;(H,6,7)/q+1;/p-1.
What are the key properties of N,N-diethyl-1-phenyl-4-[(E)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine;2,2,2-trifluoroacetate?
N,N-diethyl-1-phenyl-4-[(E)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine;2,2,2-trifluoroacetate has a molecular weight of 577.67 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-1-phenyl-4-[(E)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-amine;2,2,2-trifluoroacetate is sourced from PubChem (CID 46917006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).