7-(dimethylamino)-4-(trifluoromethyl)chromen-2-one;4-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;perchlorate

C33H33ClF3N3O6S — CID 162088894

IUPAC7-(dimethylamino)-4-(trifluoromethyl)chromen-2-one;4-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;perchlorate
SMILESCC[n+]1c(C=CC=Cc2ccc(N(C)C)cc2)sc2ccccc21.CN(C)c1ccc2c(C(F)(F)F)cc(=O)oc2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H23N2S.C12H10F3NO2.ClHO4/c1-4-23-19-10-6-7-11-20(19)24-21(23)12-8-5-9-17-13-15-18(16-14-17)22(2)3;1-16(2)7-3-4-8-9(12(13,14)15)6-11(17)18-10(8)5-7;2-1(3,4)5/h5-16H,4H2,1-3H3;3-6H,1-2H3;(H,2,3,4,5)/q+1;;/p-1
InChIKeyZDIHMTVIRMMAKJ-UHFFFAOYSA-M
MW692.16 g/mol
LogP3.12
Rot. Bonds6

About 7-(dimethylamino)-4-(trifluoromethyl)chromen-2-one;4-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;perchlorate

7-(dimethylamino)-4-(trifluoromethyl)chromen-2-one;4-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;perchlorate (PubChem CID 162088894) has the molecular formula C33H33ClF3N3O6S and a molecular weight of 692.16 g/mol. Its IUPAC name is 7-(dimethylamino)-4-(trifluoromethyl)chromen-2-one;4-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;perchlorate.

Molecular Properties

Compound Name7-(dimethylamino)-4-(trifluoromethyl)chromen-2-one;4-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;perchlorate
PubChem CID162088894
Molecular FormulaC33H33ClF3N3O6S
Molecular Weight692.16 g/mol
Exact Mass691.17
IUPAC Name7-(dimethylamino)-4-(trifluoromethyl)chromen-2-one;4-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;perchlorate
SMILESCC[n+]1c(C=CC=Cc2ccc(N(C)C)cc2)sc2ccccc21.CN(C)c1ccc2c(C(F)(F)F)cc(=O)oc2c1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H23N2S.C12H10F3NO2.ClHO4/c1-4-23-19-10-6-7-11-20(19)24-21(23)12-8-5-9-17-13-15-18(16-14-17)22(2)3;1-16(2)7-3-4-8-9(12(13,14)15)6-11(17)18-10(8)5-7;2-1(3,4)5/h5-16H,4H2,1-3H3;3-6H,1-2H3;(H,2,3,4,5)/q+1;;/p-1
InChIKeyZDIHMTVIRMMAKJ-UHFFFAOYSA-M
XLogP3.12
TPSA132.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.16
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(dimethylamino)-4-(trifluoromethyl)chromen-2-one;4-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;perchlorate?
The IUPAC name of 7-(dimethylamino)-4-(trifluoromethyl)chromen-2-one;4-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;perchlorate (CID 162088894) is 7-(dimethylamino)-4-(trifluoromethyl)chromen-2-one;4-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;perchlorate.
What is the SMILES notation for 7-(dimethylamino)-4-(trifluoromethyl)chromen-2-one;4-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;perchlorate?
The canonical SMILES for 7-(dimethylamino)-4-(trifluoromethyl)chromen-2-one;4-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;perchlorate is CC[n+]1c(C=CC=Cc2ccc(N(C)C)cc2)sc2ccccc21.CN(C)c1ccc2c(C(F)(F)F)cc(=O)oc2c1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 7-(dimethylamino)-4-(trifluoromethyl)chromen-2-one;4-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;perchlorate?
The InChIKey is ZDIHMTVIRMMAKJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23N2S.C12H10F3NO2.ClHO4/c1-4-23-19-10-6-7-11-20(19)24-21(23)12-8-5-9-17-13-15-18(16-14-17)22(2)3;1-16(2)7-3-4-8-9(12(13,14)15)6-11(17)18-10(8)5-7;2-1(3,4)5/h5-16H,4H2,1-3H3;3-6H,1-2H3;(H,2,3,4,5)/q+1;;/p-1.
What are the key properties of 7-(dimethylamino)-4-(trifluoromethyl)chromen-2-one;4-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;perchlorate?
7-(dimethylamino)-4-(trifluoromethyl)chromen-2-one;4-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;perchlorate has a molecular weight of 692.16 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylamino)-4-(trifluoromethyl)chromen-2-one;4-[4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;perchlorate is sourced from PubChem (CID 162088894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).