(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole

C43H47N2+ — CID 122534611

IUPAC(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole
SMILESCC1(C)C(/C=C/C=C/C=C2/N(CCCc3ccccc3)c3ccccc3C2(C)C)=[N+](CCCc2ccccc2)c2ccccc21
InChIInChI=1S/C43H47N2/c1-42(2)36-26-14-16-28-38(36)44(32-18-24-34-20-8-5-9-21-34)40(42)30-12-7-13-31-41-43(3,4)37-27-15-17-29-39(37)45(41)33-19-25-35-22-10-6-11-23-35/h5-17,20-23,26-31H,18-19,24-25,32-33H2,1-4H3/q+1
InChIKeyNLYQJOQKIWBDHZ-UHFFFAOYSA-N
MW591.86 g/mol
LogP10.12
Rot. Bonds11

About (2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole

(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole (PubChem CID 122534611) has the molecular formula C43H47N2+ and a molecular weight of 591.86 g/mol. Its IUPAC name is (2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole.

Molecular Properties

Compound Name(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole
PubChem CID122534611
Molecular FormulaC43H47N2+
Molecular Weight591.86 g/mol
Exact Mass591.37
IUPAC Name(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole
SMILESCC1(C)C(/C=C/C=C/C=C2/N(CCCc3ccccc3)c3ccccc3C2(C)C)=[N+](CCCc2ccccc2)c2ccccc21
InChIInChI=1S/C43H47N2/c1-42(2)36-26-14-16-28-38(36)44(32-18-24-34-20-8-5-9-21-34)40(42)30-12-7-13-31-41-43(3,4)37-27-15-17-29-39(37)45(41)33-19-25-35-22-10-6-11-23-35/h5-17,20-23,26-31H,18-19,24-25,32-33H2,1-4H3/q+1
InChIKeyNLYQJOQKIWBDHZ-UHFFFAOYSA-N
XLogP10.12
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.86
LogP ≤ 510.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole with MolForge

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Related Compounds

(2E)-2-[(E)-3-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole bromide
CID 66572090
(2Z)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole
CID 6060441
(2E)-2-[(2E,4E)-5-(3,3-dimethyl-1-octadecylindol-1-ium-2-yl)penta-2,4-dienylidene]-3,3-dimethyl-1-octadecylindole bromide
CID 131637555
(2E)-2-[(2E,4E,6E)-7-[5-bromo-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethyl-1-(3-phenylpropyl)indole
CID 122534553
1-benzyl-2-[(1E,3E,5E)-5-(1-heptyl-3,3-dimethylindol-2-ylidene)penta-1,3-dienyl]-3,3-dimethylindol-1-ium
CID 153488960
2-[5-(3,3-dimethyl-1-propylindol-1-ium-2-yl)penta-2,4-dienylidene]-1-hexyl-3,3-dimethylindole
CID 123469576
6-[(2E)-2-[(2E,4E,6E)-7-[1-(5-carboxypentyl)-3,3-dimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
CID 171361435
3-[2-[5-[3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonate
CID 59088417
bis(1-dodecyl-2-[7-(1-dodecyl-3,3-dimethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]-3,3-dimethylindole);perchlorate
CID 159893442
3-[2-[7-[3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propane-1-sulfonic acid
CID 76662166
(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
2-[3-[3,3-dimethyl-1-(3-phenoxypropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenoxypropyl)indole
CID 59996521

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole?
The IUPAC name of (2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole (CID 122534611) is (2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole.
What is the SMILES notation for (2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole?
The canonical SMILES for (2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole is CC1(C)C(/C=C/C=C/C=C2/N(CCCc3ccccc3)c3ccccc3C2(C)C)=[N+](CCCc2ccccc2)c2ccccc21.
What is the InChIKey of (2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole?
The InChIKey is NLYQJOQKIWBDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H47N2/c1-42(2)36-26-14-16-28-38(36)44(32-18-24-34-20-8-5-9-21-34)40(42)30-12-7-13-31-41-43(3,4)37-27-15-17-29-39(37)45(41)33-19-25-35-22-10-6-11-23-35/h5-17,20-23,26-31H,18-19,24-25,32-33H2,1-4H3/q+1.
What are the key properties of (2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole?
(2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole has a molecular weight of 591.86 g/mol, XLogP of 10.12, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2E,4E)-5-[3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole is sourced from PubChem (CID 122534611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).