(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

C46H50BrN2+ — CID 122534553

IUPAC(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
SMILESCc1ccc2c(c1)C(C)(C)/C(=C\C=C\C=C\C=C\C1=[N+](CCCc3ccccc3)c3ccc(Br)cc3C1(C)C)N2CCCc1ccccc1
InChIInChI=1S/C46H50BrN2/c1-35-27-29-41-39(33-35)45(2,3)43(48(41)31-17-23-36-19-11-9-12-20-36)25-15-7-6-8-16-26-44-46(4,5)40-34-38(47)28-30-42(40)49(44)32-18-24-37-21-13-10-14-22-37/h6-16,19-22,25-30,33-34H,17-18,23-24,31-32H2,1-5H3/q+1
InChIKeyHTNJSMOJMAGEFG-UHFFFAOYSA-N
MW710.82 g/mol
LogP11.75
Rot. Bonds12

About (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

(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 (PubChem CID 122534553) has the molecular formula C46H50BrN2+ and a molecular weight of 710.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID122534553
Molecular FormulaC46H50BrN2+
Molecular Weight710.82 g/mol
Exact Mass709.32
IUPAC Name(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
SMILESCc1ccc2c(c1)C(C)(C)/C(=C\C=C\C=C\C=C\C1=[N+](CCCc3ccccc3)c3ccc(Br)cc3C1(C)C)N2CCCc1ccccc1
InChIInChI=1S/C46H50BrN2/c1-35-27-29-41-39(33-35)45(2,3)43(48(41)31-17-23-36-19-11-9-12-20-36)25-15-7-6-8-16-26-44-46(4,5)40-34-38(47)28-30-42(40)49(44)32-18-24-37-21-13-10-14-22-37/h6-16,19-22,25-30,33-34H,17-18,23-24,31-32H2,1-5H3/q+1
InChIKeyHTNJSMOJMAGEFG-UHFFFAOYSA-N
XLogP11.75
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.82
LogP ≤ 511.75
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,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 with MolForge

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Related Compounds

(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
(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
6-[2-[7-[1-(5-carboxypentyl)-3,3,5-trimethylindol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]hexanoic acid
CID 175117514
(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
3-[(2E)-2-[(2E,4E,6E)-7-[5-carboxy-3,3-dimethyl-1-(3-sulfonatopropyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3,5-trimethylindol-1-yl]propane-1-sulfonate
CID 160745859
1-butyl-3,3,5-trimethyl-2-[7-(1,3,3,5-tetramethylindol-1-ium-2-yl)hepta-2,4,6-trienylidene]indole
CID 123598650
(2E)-5-bromo-2-[(2E,4E,6E)-9-(5-bromo-2-methylphenyl)-9-methyl-8-methylidenedeca-2,4,6-trienylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole
CID 122536750
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
4-[2-[5-[1,1-dimethyl-3-(4-sulfobutyl)benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-3,3,5-trimethylindol-1-yl]butane-1-sulfonic acid
CID 59086639
(2Z)-1-heptyl-2-[(E)-3-(1-heptyl-3,3-dimethyl-5-methylsulfonylindol-1-ium-2-yl)prop-2-enylidene]-3,3,5-trimethylindole
CID 59042800
(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
3-[(2E)-5-methoxy-2-[(2E,4E,6E)-7-[5-methoxy-3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
CID 122534672

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1ccc2c(c1)C(C)(C)/C(=C\C=C\C=C\C=C\C1=[N+](CCCc3ccccc3)c3ccc(Br)cc3C1(C)C)N2CCCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is HTNJSMOJMAGEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50BrN2/c1-35-27-29-41-39(33-35)45(2,3)43(48(41)31-17-23-36-19-11-9-12-20-36)25-15-7-6-8-16-26-44-46(4,5)40-34-38(47)28-30-42(40)49(44)32-18-24-37-21-13-10-14-22-37/h6-16,19-22,25-30,33-34H,17-18,23-24,31-32H2,1-5H3/q+1.
What are the key properties of (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?
(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 has a molecular weight of 710.82 g/mol, XLogP of 11.75, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 122534553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).