(2E)-2-[(2Z,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-3-pyridin-4-ylpenta-2,4-dienylidene]-3,3-dimethyl-1-propylindole

C36H42N3+ — CID 176779959

IUPAC(2E)-2-[(2Z,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-3-pyridin-4-ylpenta-2,4-dienylidene]-3,3-dimethyl-1-propylindole
SMILESCCCN1/C(=C/C=C(/C=C/C2=[N+](CCC)c3ccccc3C2(C)C)c2ccncc2)C(C)(C)c2ccccc21
InChIInChI=1S/C36H42N3/c1-7-25-38-31-15-11-9-13-29(31)35(3,4)33(38)19-17-27(28-21-23-37-24-22-28)18-20-34-36(5,6)30-14-10-12-16-32(30)39(34)26-8-2/h9-24H,7-8,25-26H2,1-6H3/q+1
InChIKeyITHNNRAWYOTKQR-UHFFFAOYSA-N
MW516.75 g/mol
LogP8.60
Rot. Bonds8

About (2E)-2-[(2Z,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-3-pyridin-4-ylpenta-2,4-dienylidene]-3,3-dimethyl-1-propylindole

(2E)-2-[(2Z,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-3-pyridin-4-ylpenta-2,4-dienylidene]-3,3-dimethyl-1-propylindole (PubChem CID 176779959) has the molecular formula C36H42N3+ and a molecular weight of 516.75 g/mol. Its IUPAC name is (2E)-2-[(2Z,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-3-pyridin-4-ylpenta-2,4-dienylidene]-3,3-dimethyl-1-propylindole.

Molecular Properties

Compound Name(2E)-2-[(2Z,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-3-pyridin-4-ylpenta-2,4-dienylidene]-3,3-dimethyl-1-propylindole
PubChem CID176779959
Molecular FormulaC36H42N3+
Molecular Weight516.75 g/mol
Exact Mass516.34
IUPAC Name(2E)-2-[(2Z,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-3-pyridin-4-ylpenta-2,4-dienylidene]-3,3-dimethyl-1-propylindole
SMILESCCCN1/C(=C/C=C(/C=C/C2=[N+](CCC)c3ccccc3C2(C)C)c2ccncc2)C(C)(C)c2ccccc21
InChIInChI=1S/C36H42N3/c1-7-25-38-31-15-11-9-13-29(31)35(3,4)33(38)19-17-27(28-21-23-37-24-22-28)18-20-34-36(5,6)30-14-10-12-16-32(30)39(34)26-8-2/h9-24H,7-8,25-26H2,1-6H3/q+1
InChIKeyITHNNRAWYOTKQR-UHFFFAOYSA-N
XLogP8.60
TPSA19.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.75
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E)-2-[(2Z,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-3-pyridin-4-ylpenta-2,4-dienylidene]-3,3-dimethyl-1-propylindole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2Z,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-3-pyridin-4-ylpenta-2,4-dienylidene]-3,3-dimethyl-1-propylindole?
The IUPAC name of (2E)-2-[(2Z,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-3-pyridin-4-ylpenta-2,4-dienylidene]-3,3-dimethyl-1-propylindole (CID 176779959) is (2E)-2-[(2Z,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-3-pyridin-4-ylpenta-2,4-dienylidene]-3,3-dimethyl-1-propylindole.
What is the SMILES notation for (2E)-2-[(2Z,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-3-pyridin-4-ylpenta-2,4-dienylidene]-3,3-dimethyl-1-propylindole?
The canonical SMILES for (2E)-2-[(2Z,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-3-pyridin-4-ylpenta-2,4-dienylidene]-3,3-dimethyl-1-propylindole is CCCN1/C(=C/C=C(/C=C/C2=[N+](CCC)c3ccccc3C2(C)C)c2ccncc2)C(C)(C)c2ccccc21.
What is the InChIKey of (2E)-2-[(2Z,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-3-pyridin-4-ylpenta-2,4-dienylidene]-3,3-dimethyl-1-propylindole?
The InChIKey is ITHNNRAWYOTKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N3/c1-7-25-38-31-15-11-9-13-29(31)35(3,4)33(38)19-17-27(28-21-23-37-24-22-28)18-20-34-36(5,6)30-14-10-12-16-32(30)39(34)26-8-2/h9-24H,7-8,25-26H2,1-6H3/q+1.
What are the key properties of (2E)-2-[(2Z,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-3-pyridin-4-ylpenta-2,4-dienylidene]-3,3-dimethyl-1-propylindole?
(2E)-2-[(2Z,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-3-pyridin-4-ylpenta-2,4-dienylidene]-3,3-dimethyl-1-propylindole has a molecular weight of 516.75 g/mol, XLogP of 8.60, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2Z,4E)-5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)-3-pyridin-4-ylpenta-2,4-dienylidene]-3,3-dimethyl-1-propylindole is sourced from PubChem (CID 176779959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).