(2E)-5-chloro-2-[(E)-3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole iodide

C27H31Cl2IN2 — CID 118731721

IUPAC(2E)-5-chloro-2-[(E)-3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole iodide
SMILESCCN1/C(=C/C=C/C2=[N+](CC)c3ccc(Cl)cc3C2(C)C)C(C)(C)c2cc(Cl)ccc21.[I-]
InChIInChI=1S/C27H31Cl2N2.HI/c1-7-30-22-14-12-18(28)16-20(22)26(3,4)24(30)10-9-11-25-27(5,6)21-17-19(29)13-15-23(21)31(25)8-2;/h9-17H,7-8H2,1-6H3;1H/q+1;/p-1
InChIKeyORQPTJQTYRIITD-UHFFFAOYSA-M
MW581.37 g/mol
LogP4.65
Rot. Bonds4

About (2E)-5-chloro-2-[(E)-3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole iodide

(2E)-5-chloro-2-[(E)-3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole iodide (PubChem CID 118731721) has the molecular formula C27H31Cl2IN2 and a molecular weight of 581.37 g/mol. Its IUPAC name is (2E)-5-chloro-2-[(E)-3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole iodide.

Molecular Properties

Compound Name(2E)-5-chloro-2-[(E)-3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole iodide
PubChem CID118731721
Molecular FormulaC27H31Cl2IN2
Molecular Weight581.37 g/mol
Exact Mass580.09
IUPAC Name(2E)-5-chloro-2-[(E)-3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole iodide
SMILESCCN1/C(=C/C=C/C2=[N+](CC)c3ccc(Cl)cc3C2(C)C)C(C)(C)c2cc(Cl)ccc21.[I-]
InChIInChI=1S/C27H31Cl2N2.HI/c1-7-30-22-14-12-18(28)16-20(22)26(3,4)24(30)10-9-11-25-27(5,6)21-17-19(29)13-15-23(21)31(25)8-2;/h9-17H,7-8H2,1-6H3;1H/q+1;/p-1
InChIKeyORQPTJQTYRIITD-UHFFFAOYSA-M
XLogP4.65
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.37
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E)-5-chloro-2-[(2E,4E,6E)-7-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-1-ethyl-3,3-dimethylindole
CID 169309039
1-ethyl-2-[3-(1-ethyl-5-hydroxy-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-5-ol
CID 73299972
5-chloro-2-[2-[3-[2-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-1-ethyl-3,3-dimethylindole
CID 76708691
potassium 1-ethyl-2-[3-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)prop-1-enyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 101190951
3-[(2E)-5-chloro-2-[(2E,4E)-5-[5-chloro-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
CID 71461458
1-ethyl-2-[(1E,3E,5Z)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium-5-sulfonate
CID 137213553
(2E)-5-chloro-2-[(E)-3-[5-chloro-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole
CID 118731725
5-chloro-2-[3-(6-chloro-3-ethyl-1,1-dimethylinden-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole
CID 59924539
(2E)-1,3,3-triethyl-2-[(2E,4E,6E)-7-(1-ethyl-5-methoxy-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-5-methoxyindole
CID 23311992
2-[(2E)-5-chloro-2-[(E)-3-[5-chloro-1-[2-(2-chloroanilino)-2-oxoethyl]-3,3-dimethylindol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethylindol-1-yl]-N-(2-chlorophenyl)acetamide
CID 21340246
potassium 1-ethyl-2-[3-(1-hex-5-ynyl-3,3-dimethyl-5-sulfonatoindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindole-5-sulfonate
CID 72779063
2-[(1E,3E,5E)-5-[5-(2-carboxyethyl)-1-ethyl-3,3-dimethylindol-2-ylidene]penta-1,3-dienyl]-1-ethyl-3,3-dimethylindol-1-ium-5-sulfonate
CID 25120199

Frequently Asked Questions

What is the IUPAC name of (2E)-5-chloro-2-[(E)-3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole iodide?
The IUPAC name of (2E)-5-chloro-2-[(E)-3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole iodide (CID 118731721) is (2E)-5-chloro-2-[(E)-3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole iodide.
What is the SMILES notation for (2E)-5-chloro-2-[(E)-3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole iodide?
The canonical SMILES for (2E)-5-chloro-2-[(E)-3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole iodide is CCN1/C(=C/C=C/C2=[N+](CC)c3ccc(Cl)cc3C2(C)C)C(C)(C)c2cc(Cl)ccc21.[I-].
What is the InChIKey of (2E)-5-chloro-2-[(E)-3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole iodide?
The InChIKey is ORQPTJQTYRIITD-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H31Cl2N2.HI/c1-7-30-22-14-12-18(28)16-20(22)26(3,4)24(30)10-9-11-25-27(5,6)21-17-19(29)13-15-23(21)31(25)8-2;/h9-17H,7-8H2,1-6H3;1H/q+1;/p-1.
What are the key properties of (2E)-5-chloro-2-[(E)-3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole iodide?
(2E)-5-chloro-2-[(E)-3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole iodide has a molecular weight of 581.37 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-chloro-2-[(E)-3-(5-chloro-1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-3,3-dimethylindole iodide is sourced from PubChem (CID 118731721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).