(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

C41H45BrN2 — CID 66572090

About (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

(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 (PubChem CID 66572090) has the molecular formula C41H45BrN2 and a molecular weight of 645.73 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 66572090
• Molecular Formula: C41H45BrN2
• Molecular Weight: 645.73 g/mol
• Exact Mass: 644.28
• IUPAC Name: (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
• SMILES: CC1(C)C(/C=C/C=C2/N(CCCc3ccccc3)c3ccccc3C2(C)C)=[N+](CCCc2ccccc2)c2ccccc21.[Br-]
• InChI: InChI=1S/C41H45N2.BrH/c1-40(2)34-24-11-13-26-36(34)42(30-16-22-32-18-7-5-8-19-32)38(40)28-15-29-39-41(3,4)35-25-12-14-27-37(35)43(39)31-17-23-33-20-9-6-10-21-33;/h5-15,18-21,24-29H,16-17,22-23,30-31H2,1-4H3;1H/q+1;/p-1
• InChIKey: ZJBJPSWQWWNTHT-UHFFFAOYSA-M
• XLogP: 6.57
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.73
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC1(C)C(/C=C/C=C2/N(CCCc3ccccc3)c3ccccc3C2(C)C)=[N+](CCCc2ccccc2)c2ccccc21.[Br-].

What is the InChIKey of (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?

The InChIKey is ZJBJPSWQWWNTHT-UHFFFAOYSA-M. The full InChI is InChI=1S/C41H45N2.BrH/c1-40(2)34-24-11-13-26-36(34)42(30-16-22-32-18-7-5-8-19-32)38(40)28-15-29-39-41(3,4)35-25-12-14-27-37(35)43(39)31-17-23-33-20-9-6-10-21-33;/h5-15,18-21,24-29H,16-17,22-23,30-31H2,1-4H3;1H/q+1;/p-1.

What are the key properties of (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?

(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 has a molecular weight of 645.73 g/mol, XLogP of 6.57, 10 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-(3-phenylpropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenylpropyl)indole bromide is sourced from PubChem (CID 66572090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).