(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;trifluoromethanesulfonate

C32H34ClF3N2O3S — CID 23639689

IUPAC(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;trifluoromethanesulfonate
SMILESCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C31H34ClN2.CHF3O3S/c1-30(2)23-11-7-9-13-25(23)33(5)27(30)19-17-21-15-16-22(29(21)32)18-20-28-31(3,4)24-12-8-10-14-26(24)34(28)6;2-1(3,4)8(5,6)7/h7-14,17-20H,15-16H2,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyBHDWMMMNNQFZQJ-UHFFFAOYSA-M
MW619.15 g/mol
LogP7.82
Rot. Bonds3

About (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;trifluoromethanesulfonate

(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;trifluoromethanesulfonate (PubChem CID 23639689) has the molecular formula C32H34ClF3N2O3S and a molecular weight of 619.15 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;trifluoromethanesulfonate.

Molecular Properties

Compound Name(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;trifluoromethanesulfonate
PubChem CID23639689
Molecular FormulaC32H34ClF3N2O3S
Molecular Weight619.15 g/mol
Exact Mass618.19
IUPAC Name(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;trifluoromethanesulfonate
SMILESCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C31H34ClN2.CHF3O3S/c1-30(2)23-11-7-9-13-25(23)33(5)27(30)19-17-21-15-16-22(29(21)32)18-20-28-31(3,4)24-12-8-10-14-26(24)34(28)6;2-1(3,4)8(5,6)7/h7-14,17-20H,15-16H2,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyBHDWMMMNNQFZQJ-UHFFFAOYSA-M
XLogP7.82
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.15
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;trifluoromethanesulfonate with MolForge

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Related Compounds

3H-Indolium, 2-(7-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-1,3,5-heptatrien-1-yl)-1,3,3-trimethyl-, perchlorate (1:1)
CID 5702731
2-[2-[2-Chloro-3-[2-(1,3,3-trimethylindolin-2-ylidene)ethylidene]cyclohex-1-en-1-yl]vinyl]-1,3,3-trimethyl-3H-indol-1-ium Iodide
CID 10579623
2-[3-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)prop-1-enyl]-1,3,3-trimethyl-3H-indolium chloride
CID 6540442
Cs-8080
CID 16212738
IR 780
CID 43833460
Astraphloxin
CID 22781
Astraphloxine
CID 5705411
(2Z)-1-ethyl-2-[(E)-3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole perchlorate
CID 9551964
(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole
CID 5388871
2-(2-(2-Chloro-3-(2-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-ethylidene)-1-cyclohexen-1-yl)-ethenyl)-1,3,3-trimethyl-3H-indolium chloride
CID 53424056
2-[2-[2-Chloro-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;perchlorate
CID 2750096
2-(2-(2-Chloro-3-(2-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-ethylidene)-1-cyclopenten-1-yl)-ethenyl)-1,3,3-trimethyl-3H-indolium chloride
CID 56925144

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;trifluoromethanesulfonate?
The IUPAC name of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;trifluoromethanesulfonate (CID 23639689) is (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;trifluoromethanesulfonate.
What is the SMILES notation for (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;trifluoromethanesulfonate?
The canonical SMILES for (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;trifluoromethanesulfonate is CN1/C(=C/C=C2\CCC(/C=C/C3=[N+](C)c4ccccc4C3(C)C)=C2Cl)C(C)(C)c2ccccc21.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;trifluoromethanesulfonate?
The InChIKey is BHDWMMMNNQFZQJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H34ClN2.CHF3O3S/c1-30(2)23-11-7-9-13-25(23)33(5)27(30)19-17-21-15-16-22(29(21)32)18-20-28-31(3,4)24-12-8-10-14-26(24)34(28)6;2-1(3,4)8(5,6)7/h7-14,17-20H,15-16H2,1-6H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;trifluoromethanesulfonate?
(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;trifluoromethanesulfonate has a molecular weight of 619.15 g/mol, XLogP of 7.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethylindole;trifluoromethanesulfonate is sourced from PubChem (CID 23639689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).