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

C39H37F3N4O2S — CID 68655452

IUPACN'-benzyl-N,N-dimethyl-N'-[1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]ethane-1,2-diamine;2,2,2-trifluoroacetate
SMILESCN(C)CCN(Cc1ccccc1)c1cc(/C=C2\Sc3cccc4c3N2CCC4)c2ccccc2[n+]1-c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C37H37N4S.C2HF3O2/c1-38(2)23-24-39(27-28-13-5-3-6-14-28)35-25-30(26-36-40-22-12-16-29-15-11-21-34(42-36)37(29)40)32-19-9-10-20-33(32)41(35)31-17-7-4-8-18-31;3-2(4,5)1(6)7/h3-11,13-15,17-21,25-26H,12,16,22-24,27H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyRIQNTLIFCMCDOI-UHFFFAOYSA-M
MW682.81 g/mol
LogP6.84
Rot. Bonds8

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

N'-benzyl-N,N-dimethyl-N'-[1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]ethane-1,2-diamine;2,2,2-trifluoroacetate (PubChem CID 68655452) has the molecular formula C39H37F3N4O2S and a molecular weight of 682.81 g/mol. Its IUPAC name is N'-benzyl-N,N-dimethyl-N'-[1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]ethane-1,2-diamine;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN'-benzyl-N,N-dimethyl-N'-[1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]ethane-1,2-diamine;2,2,2-trifluoroacetate
PubChem CID68655452
Molecular FormulaC39H37F3N4O2S
Molecular Weight682.81 g/mol
Exact Mass682.26
IUPAC NameN'-benzyl-N,N-dimethyl-N'-[1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]ethane-1,2-diamine;2,2,2-trifluoroacetate
SMILESCN(C)CCN(Cc1ccccc1)c1cc(/C=C2\Sc3cccc4c3N2CCC4)c2ccccc2[n+]1-c1ccccc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C37H37N4S.C2HF3O2/c1-38(2)23-24-39(27-28-13-5-3-6-14-28)35-25-30(26-36-40-22-12-16-29-15-11-21-34(42-36)37(29)40)32-19-9-10-20-33(32)41(35)31-17-7-4-8-18-31;3-2(4,5)1(6)7/h3-11,13-15,17-21,25-26H,12,16,22-24,27H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyRIQNTLIFCMCDOI-UHFFFAOYSA-M
XLogP6.84
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.81
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N,N-dimethyl-N'-[1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]ethane-1,2-diamine;2,2,2-trifluoroacetate?
The IUPAC name of N'-benzyl-N,N-dimethyl-N'-[1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]ethane-1,2-diamine;2,2,2-trifluoroacetate (CID 68655452) is N'-benzyl-N,N-dimethyl-N'-[1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]ethane-1,2-diamine;2,2,2-trifluoroacetate.
What is the SMILES notation for N'-benzyl-N,N-dimethyl-N'-[1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]ethane-1,2-diamine;2,2,2-trifluoroacetate?
The canonical SMILES for N'-benzyl-N,N-dimethyl-N'-[1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]ethane-1,2-diamine;2,2,2-trifluoroacetate is CN(C)CCN(Cc1ccccc1)c1cc(/C=C2\Sc3cccc4c3N2CCC4)c2ccccc2[n+]1-c1ccccc1.O=C([O-])C(F)(F)F.
What is the InChIKey of N'-benzyl-N,N-dimethyl-N'-[1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]ethane-1,2-diamine;2,2,2-trifluoroacetate?
The InChIKey is RIQNTLIFCMCDOI-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H37N4S.C2HF3O2/c1-38(2)23-24-39(27-28-13-5-3-6-14-28)35-25-30(26-36-40-22-12-16-29-15-11-21-34(42-36)37(29)40)32-19-9-10-20-33(32)41(35)31-17-7-4-8-18-31;3-2(4,5)1(6)7/h3-11,13-15,17-21,25-26H,12,16,22-24,27H2,1-2H3;(H,6,7)/q+1;/p-1.
What are the key properties of N'-benzyl-N,N-dimethyl-N'-[1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]ethane-1,2-diamine;2,2,2-trifluoroacetate?
N'-benzyl-N,N-dimethyl-N'-[1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]ethane-1,2-diamine;2,2,2-trifluoroacetate has a molecular weight of 682.81 g/mol, XLogP of 6.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N,N-dimethyl-N'-[1-phenyl-4-[(Z)-3-thia-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-ylidenemethyl]quinolin-1-ium-2-yl]ethane-1,2-diamine;2,2,2-trifluoroacetate is sourced from PubChem (CID 68655452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).