(2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline;4,4,5,5,6,6-hexafluoro-2-methyl-1,3,2-dithiazinane 1,3-dioxide

C27H26F6N3O2S2+ — CID 143650003

IUPAC(2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline;4,4,5,5,6,6-hexafluoro-2-methyl-1,3,2-dithiazinane 1,3-dioxide
SMILESCCN1/C(=C/c2cc[n+](CC)c3ccccc23)C=Cc2ccccc21.CN1S(=O)C(F)(F)C(F)(F)C(F)(F)S1=O
InChIInChI=1S/C23H23N2.C4H3F6NO2S2/c1-3-24-16-15-19(21-10-6-8-12-23(21)24)17-20-14-13-18-9-5-7-11-22(18)25(20)4-2;1-11-14(12)3(7,8)2(5,6)4(9,10)15(11)13/h5-17H,3-4H2,1-2H3;1H3/q+1;
InChIKeyABAWAUDGWVOUFO-UHFFFAOYSA-N
MW602.65 g/mol
LogP6.12
Rot. Bonds3

About (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline;4,4,5,5,6,6-hexafluoro-2-methyl-1,3,2-dithiazinane 1,3-dioxide

(2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline;4,4,5,5,6,6-hexafluoro-2-methyl-1,3,2-dithiazinane 1,3-dioxide (PubChem CID 143650003) has the molecular formula C27H26F6N3O2S2+ and a molecular weight of 602.65 g/mol. Its IUPAC name is (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline;4,4,5,5,6,6-hexafluoro-2-methyl-1,3,2-dithiazinane 1,3-dioxide.

Molecular Properties

Compound Name(2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline;4,4,5,5,6,6-hexafluoro-2-methyl-1,3,2-dithiazinane 1,3-dioxide
PubChem CID143650003
Molecular FormulaC27H26F6N3O2S2+
Molecular Weight602.65 g/mol
Exact Mass602.14
IUPAC Name(2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline;4,4,5,5,6,6-hexafluoro-2-methyl-1,3,2-dithiazinane 1,3-dioxide
SMILESCCN1/C(=C/c2cc[n+](CC)c3ccccc23)C=Cc2ccccc21.CN1S(=O)C(F)(F)C(F)(F)C(F)(F)S1=O
InChIInChI=1S/C23H23N2.C4H3F6NO2S2/c1-3-24-16-15-19(21-10-6-8-12-23(21)24)17-20-14-13-18-9-5-7-11-22(18)25(20)4-2;1-11-14(12)3(7,8)2(5,6)4(9,10)15(11)13/h5-17H,3-4H2,1-2H3;1H3/q+1;
InChIKeyABAWAUDGWVOUFO-UHFFFAOYSA-N
XLogP6.12
TPSA44.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.65
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline;4,4,5,5,6,6-hexafluoro-2-methyl-1,3,2-dithiazinane 1,3-dioxide?
The IUPAC name of (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline;4,4,5,5,6,6-hexafluoro-2-methyl-1,3,2-dithiazinane 1,3-dioxide (CID 143650003) is (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline;4,4,5,5,6,6-hexafluoro-2-methyl-1,3,2-dithiazinane 1,3-dioxide.
What is the SMILES notation for (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline;4,4,5,5,6,6-hexafluoro-2-methyl-1,3,2-dithiazinane 1,3-dioxide?
The canonical SMILES for (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline;4,4,5,5,6,6-hexafluoro-2-methyl-1,3,2-dithiazinane 1,3-dioxide is CCN1/C(=C/c2cc[n+](CC)c3ccccc23)C=Cc2ccccc21.CN1S(=O)C(F)(F)C(F)(F)C(F)(F)S1=O.
What is the InChIKey of (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline;4,4,5,5,6,6-hexafluoro-2-methyl-1,3,2-dithiazinane 1,3-dioxide?
The InChIKey is ABAWAUDGWVOUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N2.C4H3F6NO2S2/c1-3-24-16-15-19(21-10-6-8-12-23(21)24)17-20-14-13-18-9-5-7-11-22(18)25(20)4-2;1-11-14(12)3(7,8)2(5,6)4(9,10)15(11)13/h5-17H,3-4H2,1-2H3;1H3/q+1;.
What are the key properties of (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline;4,4,5,5,6,6-hexafluoro-2-methyl-1,3,2-dithiazinane 1,3-dioxide?
(2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline;4,4,5,5,6,6-hexafluoro-2-methyl-1,3,2-dithiazinane 1,3-dioxide has a molecular weight of 602.65 g/mol, XLogP of 6.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1-ethyl-2-[(1-ethylquinolin-1-ium-4-yl)methylidene]quinoline;4,4,5,5,6,6-hexafluoro-2-methyl-1,3,2-dithiazinane 1,3-dioxide is sourced from PubChem (CID 143650003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).