(2E)-5-bromo-2-[(E)-3-[5-bromo-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole bromide

C41H43Br3N2 — CID 118731730

IUPAC(2E)-5-bromo-2-[(E)-3-[5-bromo-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole bromide
SMILESCC1(C)C(/C=C/C=C2/N(CCCc3ccccc3)c3ccc(Br)cc3C2(C)C)=[N+](CCCc2ccccc2)c2ccc(Br)cc21.[Br-]
InChIInChI=1S/C41H43Br2N2.BrH/c1-40(2)34-28-32(42)22-24-36(34)44(26-12-18-30-14-7-5-8-15-30)38(40)20-11-21-39-41(3,4)35-29-33(43)23-25-37(35)45(39)27-13-19-31-16-9-6-10-17-31;/h5-11,14-17,20-25,28-29H,12-13,18-19,26-27H2,1-4H3;1H/q+1;/p-1
InChIKeyMINVDZPGZPSCER-UHFFFAOYSA-M
MW803.52 g/mol
LogP8.10
Rot. Bonds10

About (2E)-5-bromo-2-[(E)-3-[5-bromo-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole bromide

(2E)-5-bromo-2-[(E)-3-[5-bromo-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole bromide (PubChem CID 118731730) has the molecular formula C41H43Br3N2 and a molecular weight of 803.52 g/mol. Its IUPAC name is (2E)-5-bromo-2-[(E)-3-[5-bromo-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole bromide.

Molecular Properties

Compound Name(2E)-5-bromo-2-[(E)-3-[5-bromo-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole bromide
PubChem CID118731730
Molecular FormulaC41H43Br3N2
Molecular Weight803.52 g/mol
Exact Mass800.10
IUPAC Name(2E)-5-bromo-2-[(E)-3-[5-bromo-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole bromide
SMILESCC1(C)C(/C=C/C=C2/N(CCCc3ccccc3)c3ccc(Br)cc3C2(C)C)=[N+](CCCc2ccccc2)c2ccc(Br)cc21.[Br-]
InChIInChI=1S/C41H43Br2N2.BrH/c1-40(2)34-28-32(42)22-24-36(34)44(26-12-18-30-14-7-5-8-15-30)38(40)20-11-21-39-41(3,4)35-29-33(43)23-25-37(35)45(39)27-13-19-31-16-9-6-10-17-31;/h5-11,14-17,20-25,28-29H,12-13,18-19,26-27H2,1-4H3;1H/q+1;/p-1
InChIKeyMINVDZPGZPSCER-UHFFFAOYSA-M
XLogP8.10
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.52
LogP ≤ 58.10
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)-5-bromo-2-[(E)-3-[5-bromo-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole bromide?
The IUPAC name of (2E)-5-bromo-2-[(E)-3-[5-bromo-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole bromide (CID 118731730) is (2E)-5-bromo-2-[(E)-3-[5-bromo-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole bromide.
What is the SMILES notation for (2E)-5-bromo-2-[(E)-3-[5-bromo-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole bromide?
The canonical SMILES for (2E)-5-bromo-2-[(E)-3-[5-bromo-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole bromide is CC1(C)C(/C=C/C=C2/N(CCCc3ccccc3)c3ccc(Br)cc3C2(C)C)=[N+](CCCc2ccccc2)c2ccc(Br)cc21.[Br-].
What is the InChIKey of (2E)-5-bromo-2-[(E)-3-[5-bromo-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole bromide?
The InChIKey is MINVDZPGZPSCER-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H43Br2N2.BrH/c1-40(2)34-28-32(42)22-24-36(34)44(26-12-18-30-14-7-5-8-15-30)38(40)20-11-21-39-41(3,4)35-29-33(43)23-25-37(35)45(39)27-13-19-31-16-9-6-10-17-31;/h5-11,14-17,20-25,28-29H,12-13,18-19,26-27H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (2E)-5-bromo-2-[(E)-3-[5-bromo-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole bromide?
(2E)-5-bromo-2-[(E)-3-[5-bromo-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole bromide has a molecular weight of 803.52 g/mol, XLogP of 8.10, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5-bromo-2-[(E)-3-[5-bromo-3,3-dimethyl-1-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole bromide is sourced from PubChem (CID 118731730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).