N'-butyl-N,N-dimethyl-N'-[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-yl]propane-1,3-diamine;2,2,2-trifluoroacetate

C37H41F3N4O2S — CID 46917004

IUPACN'-butyl-N,N-dimethyl-N'-[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-yl]propane-1,3-diamine;2,2,2-trifluoroacetate
SMILESCCCCN(CCCN(C)C)c1cc(/C=C2/Sc3cccc4c3N2CCC4)c2ccccc2[n+]1-c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C35H41N4S.C2HF3O2/c1-4-5-22-37(23-13-21-36(2)3)33-25-28(26-34-38-24-12-15-27-14-11-20-32(40-34)35(27)38)30-18-9-10-19-31(30)39(33)29-16-7-6-8-17-29;3-2(4,5)1(6)7/h6-11,14,16-20,25-26H,4-5,12-13,15,21-24H2,1-3H3;(H,6,7)/q+1;/p-1
InChIKeyBSHIVMAWXSXXGM-UHFFFAOYSA-M
MW662.82 g/mol
LogP6.83
Rot. Bonds10

About N'-butyl-N,N-dimethyl-N'-[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-yl]propane-1,3-diamine;2,2,2-trifluoroacetate

N'-butyl-N,N-dimethyl-N'-[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-yl]propane-1,3-diamine;2,2,2-trifluoroacetate (PubChem CID 46917004) has the molecular formula C37H41F3N4O2S and a molecular weight of 662.82 g/mol. Its IUPAC name is N'-butyl-N,N-dimethyl-N'-[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-yl]propane-1,3-diamine;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN'-butyl-N,N-dimethyl-N'-[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-yl]propane-1,3-diamine;2,2,2-trifluoroacetate
PubChem CID46917004
Molecular FormulaC37H41F3N4O2S
Molecular Weight662.82 g/mol
Exact Mass662.29
IUPAC NameN'-butyl-N,N-dimethyl-N'-[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-yl]propane-1,3-diamine;2,2,2-trifluoroacetate
SMILESCCCCN(CCCN(C)C)c1cc(/C=C2/Sc3cccc4c3N2CCC4)c2ccccc2[n+]1-c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C35H41N4S.C2HF3O2/c1-4-5-22-37(23-13-21-36(2)3)33-25-28(26-34-38-24-12-15-27-14-11-20-32(40-34)35(27)38)30-18-9-10-19-31(30)39(33)29-16-7-6-8-17-29;3-2(4,5)1(6)7/h6-11,14,16-20,25-26H,4-5,12-13,15,21-24H2,1-3H3;(H,6,7)/q+1;/p-1
InChIKeyBSHIVMAWXSXXGM-UHFFFAOYSA-M
XLogP6.83
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.82
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-butyl-N,N-dimethyl-N'-[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-yl]propane-1,3-diamine;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N'-butyl-N,N-dimethyl-N'-[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-yl]propane-1,3-diamine;2,2,2-trifluoroacetate?
The IUPAC name of N'-butyl-N,N-dimethyl-N'-[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-yl]propane-1,3-diamine;2,2,2-trifluoroacetate (CID 46917004) is N'-butyl-N,N-dimethyl-N'-[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-yl]propane-1,3-diamine;2,2,2-trifluoroacetate.
What is the SMILES notation for N'-butyl-N,N-dimethyl-N'-[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-yl]propane-1,3-diamine;2,2,2-trifluoroacetate?
The canonical SMILES for N'-butyl-N,N-dimethyl-N'-[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-yl]propane-1,3-diamine;2,2,2-trifluoroacetate is CCCCN(CCCN(C)C)c1cc(/C=C2/Sc3cccc4c3N2CCC4)c2ccccc2[n+]1-c1ccccc1.O=C([O-])C(F)(F)F.
What is the InChIKey of N'-butyl-N,N-dimethyl-N'-[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-yl]propane-1,3-diamine;2,2,2-trifluoroacetate?
The InChIKey is BSHIVMAWXSXXGM-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H41N4S.C2HF3O2/c1-4-5-22-37(23-13-21-36(2)3)33-25-28(26-34-38-24-12-15-27-14-11-20-32(40-34)35(27)38)30-18-9-10-19-31(30)39(33)29-16-7-6-8-17-29;3-2(4,5)1(6)7/h6-11,14,16-20,25-26H,4-5,12-13,15,21-24H2,1-3H3;(H,6,7)/q+1;/p-1.
What are the key properties of N'-butyl-N,N-dimethyl-N'-[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-yl]propane-1,3-diamine;2,2,2-trifluoroacetate?
N'-butyl-N,N-dimethyl-N'-[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-yl]propane-1,3-diamine;2,2,2-trifluoroacetate has a molecular weight of 662.82 g/mol, XLogP of 6.83, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-N,N-dimethyl-N'-[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-yl]propane-1,3-diamine;2,2,2-trifluoroacetate is sourced from PubChem (CID 46917004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).