N'-[1-benzyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-N,N-dimethyl-N'-propylpropane-1,3-diamine;2,2,2-trifluoroacetate

C37H41F3N4O2S — CID 68655450

IUPACN'-[1-benzyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-N,N-dimethyl-N'-propylpropane-1,3-diamine;2,2,2-trifluoroacetate
SMILESCCCN(CCCN(C)C)c1cc(C=C2Sc3cccc4c3N2CCC4)c2ccccc2[n+]1Cc1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C35H41N4S.C2HF3O2/c1-4-20-37(22-12-21-36(2)3)33-24-29(25-34-38-23-11-16-28-15-10-19-32(40-34)35(28)38)30-17-8-9-18-31(30)39(33)26-27-13-6-5-7-14-27;3-2(4,5)1(6)7/h5-10,13-15,17-19,24-25H,4,11-12,16,20-23,26H2,1-3H3;(H,6,7)/q+1;/p-1
InChIKeyTVEBFKYZASMVHC-UHFFFAOYSA-M
MW662.82 g/mol
LogP6.50
Rot. Bonds10

About N'-[1-benzyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-N,N-dimethyl-N'-propylpropane-1,3-diamine;2,2,2-trifluoroacetate

N'-[1-benzyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-N,N-dimethyl-N'-propylpropane-1,3-diamine;2,2,2-trifluoroacetate (PubChem CID 68655450) has the molecular formula C37H41F3N4O2S and a molecular weight of 662.82 g/mol. Its IUPAC name is N'-[1-benzyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-N,N-dimethyl-N'-propylpropane-1,3-diamine;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN'-[1-benzyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-N,N-dimethyl-N'-propylpropane-1,3-diamine;2,2,2-trifluoroacetate
PubChem CID68655450
Molecular FormulaC37H41F3N4O2S
Molecular Weight662.82 g/mol
Exact Mass662.29
IUPAC NameN'-[1-benzyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-N,N-dimethyl-N'-propylpropane-1,3-diamine;2,2,2-trifluoroacetate
SMILESCCCN(CCCN(C)C)c1cc(C=C2Sc3cccc4c3N2CCC4)c2ccccc2[n+]1Cc1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C35H41N4S.C2HF3O2/c1-4-20-37(22-12-21-36(2)3)33-24-29(25-34-38-23-11-16-28-15-10-19-32(40-34)35(28)38)30-17-8-9-18-31(30)39(33)26-27-13-6-5-7-14-27;3-2(4,5)1(6)7/h5-10,13-15,17-19,24-25H,4,11-12,16,20-23,26H2,1-3H3;(H,6,7)/q+1;/p-1
InChIKeyTVEBFKYZASMVHC-UHFFFAOYSA-M
XLogP6.50
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 ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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'-[1-benzyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-N,N-dimethyl-N'-propylpropane-1,3-diamine;2,2,2-trifluoroacetate?
The IUPAC name of N'-[1-benzyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-N,N-dimethyl-N'-propylpropane-1,3-diamine;2,2,2-trifluoroacetate (CID 68655450) is N'-[1-benzyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-N,N-dimethyl-N'-propylpropane-1,3-diamine;2,2,2-trifluoroacetate.
What is the SMILES notation for N'-[1-benzyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-N,N-dimethyl-N'-propylpropane-1,3-diamine;2,2,2-trifluoroacetate?
The canonical SMILES for N'-[1-benzyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-N,N-dimethyl-N'-propylpropane-1,3-diamine;2,2,2-trifluoroacetate is CCCN(CCCN(C)C)c1cc(C=C2Sc3cccc4c3N2CCC4)c2ccccc2[n+]1Cc1ccccc1.O=C([O-])C(F)(F)F.
What is the InChIKey of N'-[1-benzyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-N,N-dimethyl-N'-propylpropane-1,3-diamine;2,2,2-trifluoroacetate?
The InChIKey is TVEBFKYZASMVHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H41N4S.C2HF3O2/c1-4-20-37(22-12-21-36(2)3)33-24-29(25-34-38-23-11-16-28-15-10-19-32(40-34)35(28)38)30-17-8-9-18-31(30)39(33)26-27-13-6-5-7-14-27;3-2(4,5)1(6)7/h5-10,13-15,17-19,24-25H,4,11-12,16,20-23,26H2,1-3H3;(H,6,7)/q+1;/p-1.
What are the key properties of N'-[1-benzyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-N,N-dimethyl-N'-propylpropane-1,3-diamine;2,2,2-trifluoroacetate?
N'-[1-benzyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-N,N-dimethyl-N'-propylpropane-1,3-diamine;2,2,2-trifluoroacetate has a molecular weight of 662.82 g/mol, XLogP of 6.50, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-benzyl-4-(3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl)quinolin-1-ium-2-yl]-N,N-dimethyl-N'-propylpropane-1,3-diamine;2,2,2-trifluoroacetate is sourced from PubChem (CID 68655450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).