(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-propylindole

C29H37N2+ — CID 6175185

IUPAC(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-propylindole
SMILESCCCN1/C(=C/C=C/C2=[N+](CCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C29H37N2/c1-7-20-30-24-16-11-9-14-22(24)28(3,4)26(30)18-13-19-27-29(5,6)23-15-10-12-17-25(23)31(27)21-8-2/h9-19H,7-8,20-21H2,1-6H3/q+1
InChIKeyFYFRDVQMVBTFEX-UHFFFAOYSA-N
MW413.63 g/mol
LogP7.12
Rot. Bonds6

About (2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-propylindole

(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-propylindole (PubChem CID 6175185) has the molecular formula C29H37N2+ and a molecular weight of 413.63 g/mol. Its IUPAC name is (2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-propylindole.

Molecular Properties

Compound Name(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-propylindole
PubChem CID6175185
Molecular FormulaC29H37N2+
Molecular Weight413.63 g/mol
Exact Mass413.30
IUPAC Name(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-propylindole
SMILESCCCN1/C(=C/C=C/C2=[N+](CCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
InChIInChI=1S/C29H37N2/c1-7-20-30-24-16-11-9-14-22(24)28(3,4)26(30)18-13-19-27-29(5,6)23-15-10-12-17-25(23)31(27)21-8-2/h9-19H,7-8,20-21H2,1-6H3/q+1
InChIKeyFYFRDVQMVBTFEX-UHFFFAOYSA-N
XLogP7.12
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.63
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', '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)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-propylindole?
The IUPAC name of (2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-propylindole (CID 6175185) is (2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-propylindole.
What is the SMILES notation for (2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-propylindole?
The canonical SMILES for (2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-propylindole is CCCN1/C(=C/C=C/C2=[N+](CCC)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.
What is the InChIKey of (2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-propylindole?
The InChIKey is FYFRDVQMVBTFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N2/c1-7-20-30-24-16-11-9-14-22(24)28(3,4)26(30)18-13-19-27-29(5,6)23-15-10-12-17-25(23)31(27)21-8-2/h9-19H,7-8,20-21H2,1-6H3/q+1.
What are the key properties of (2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-propylindole?
(2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-propylindole has a molecular weight of 413.63 g/mol, XLogP of 7.12, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethyl-1-propylindole is sourced from PubChem (CID 6175185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).