methane;5-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]pentylazanium;2,2,2-trifluoroacetate

C34H38F3N4O2S+ — CID 159663836

IUPACmethane;5-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]pentylazanium;2,2,2-trifluoroacetate
SMILESC.O=C([O-])C(F)(F)F.[NH3+]CCCCCNc1cc(C=C2Sc3cccc4c3N2CCC4)c2ccccc2[n+]1-c1ccccc1
InChIInChI=1S/C31H32N4S.C2HF3O2.CH4/c32-18-7-2-8-19-33-29-21-24(22-30-34-20-10-12-23-11-9-17-28(36-30)31(23)34)26-15-5-6-16-27(26)35(29)25-13-3-1-4-14-25;3-2(4,5)1(6)7;/h1,3-6,9,11,13-17,21-22H,2,7-8,10,12,18-20,32H2;(H,6,7);1H4/p+1
InChIKeyGKMMNKWAMSONHO-UHFFFAOYSA-O
MW623.77 g/mol
LogP5.73
Rot. Bonds8

About methane;5-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]pentylazanium;2,2,2-trifluoroacetate

methane;5-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]pentylazanium;2,2,2-trifluoroacetate (PubChem CID 159663836) has the molecular formula C34H38F3N4O2S+ and a molecular weight of 623.77 g/mol. Its IUPAC name is methane;5-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]pentylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namemethane;5-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]pentylazanium;2,2,2-trifluoroacetate
PubChem CID159663836
Molecular FormulaC34H38F3N4O2S+
Molecular Weight623.77 g/mol
Exact Mass623.27
IUPAC Namemethane;5-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]pentylazanium;2,2,2-trifluoroacetate
SMILESC.O=C([O-])C(F)(F)F.[NH3+]CCCCCNc1cc(C=C2Sc3cccc4c3N2CCC4)c2ccccc2[n+]1-c1ccccc1
InChIInChI=1S/C31H32N4S.C2HF3O2.CH4/c32-18-7-2-8-19-33-29-21-24(22-30-34-20-10-12-23-11-9-17-28(36-30)31(23)34)26-15-5-6-16-27(26)35(29)25-13-3-1-4-14-25;3-2(4,5)1(6)7;/h1,3-6,9,11,13-17,21-22H,2,7-8,10,12,18-20,32H2;(H,6,7);1H4/p+1
InChIKeyGKMMNKWAMSONHO-UHFFFAOYSA-O
XLogP5.73
TPSA86.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.77
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methane;5-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]pentylazanium;2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methane;5-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]pentylazanium;2,2,2-trifluoroacetate?
The IUPAC name of methane;5-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]pentylazanium;2,2,2-trifluoroacetate (CID 159663836) is methane;5-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]pentylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for methane;5-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]pentylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for methane;5-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]pentylazanium;2,2,2-trifluoroacetate is C.O=C([O-])C(F)(F)F.[NH3+]CCCCCNc1cc(C=C2Sc3cccc4c3N2CCC4)c2ccccc2[n+]1-c1ccccc1.
What is the InChIKey of methane;5-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]pentylazanium;2,2,2-trifluoroacetate?
The InChIKey is GKMMNKWAMSONHO-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H32N4S.C2HF3O2.CH4/c32-18-7-2-8-19-33-29-21-24(22-30-34-20-10-12-23-11-9-17-28(36-30)31(23)34)26-15-5-6-16-27(26)35(29)25-13-3-1-4-14-25;3-2(4,5)1(6)7;/h1,3-6,9,11,13-17,21-22H,2,7-8,10,12,18-20,32H2;(H,6,7);1H4/p+1.
What are the key properties of methane;5-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]pentylazanium;2,2,2-trifluoroacetate?
methane;5-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]pentylazanium;2,2,2-trifluoroacetate has a molecular weight of 623.77 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;5-[[1-phenyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]amino]pentylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 159663836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).