2-[3-[3,3-dimethyl-1-(3-phenoxypropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenoxypropyl)indole

C41H45N2O2+ — CID 59996521

About 2-[3-[3,3-dimethyl-1-(3-phenoxypropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenoxypropyl)indole

2-[3-[3,3-dimethyl-1-(3-phenoxypropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenoxypropyl)indole (PubChem CID 59996521) has the molecular formula C41H45N2O2+ and a molecular weight of 597.82 g/mol. Its IUPAC name is 2-[3-[3,3-dimethyl-1-(3-phenoxypropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenoxypropyl)indole.

Molecular Properties

• Compound Name: 2-[3-[3,3-dimethyl-1-(3-phenoxypropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenoxypropyl)indole
• PubChem CID: 59996521
• Molecular Formula: C41H45N2O2+
• Molecular Weight: 597.82 g/mol
• Exact Mass: 597.35
• IUPAC Name: 2-[3-[3,3-dimethyl-1-(3-phenoxypropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenoxypropyl)indole
• SMILES: CC1(C)C(=CC=CC2=[N+](CCCOc3ccccc3)c3ccccc3C2(C)C)N(CCCOc2ccccc2)c2ccccc21
• InChI: InChI=1S/C41H45N2O2/c1-40(2)34-22-11-13-24-36(34)42(28-16-30-44-32-18-7-5-8-19-32)38(40)26-15-27-39-41(3,4)35-23-12-14-25-37(35)43(39)29-17-31-45-33-20-9-6-10-21-33/h5-15,18-27H,16-17,28-31H2,1-4H3/q+1
• InChIKey: BPXPRDMHDNSHGS-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 24.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.82
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,3-dimethyl-1-(3-phenoxypropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenoxypropyl)indole?

The IUPAC name of 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) is 2-[3-[3,3-dimethyl-1-(3-phenoxypropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenoxypropyl)indole.

What is the SMILES notation for 2-[3-[3,3-dimethyl-1-(3-phenoxypropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenoxypropyl)indole?

The canonical SMILES for 2-[3-[3,3-dimethyl-1-(3-phenoxypropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenoxypropyl)indole is CC1(C)C(=CC=CC2=[N+](CCCOc3ccccc3)c3ccccc3C2(C)C)N(CCCOc2ccccc2)c2ccccc21.

What is the InChIKey of 2-[3-[3,3-dimethyl-1-(3-phenoxypropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenoxypropyl)indole?

The InChIKey is BPXPRDMHDNSHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N2O2/c1-40(2)34-22-11-13-24-36(34)42(28-16-30-44-32-18-7-5-8-19-32)38(40)26-15-27-39-41(3,4)35-23-12-14-25-37(35)43(39)29-17-31-45-33-20-9-6-10-21-33/h5-15,18-27H,16-17,28-31H2,1-4H3/q+1.

What are the key properties of 2-[3-[3,3-dimethyl-1-(3-phenoxypropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenoxypropyl)indole?

2-[3-[3,3-dimethyl-1-(3-phenoxypropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenoxypropyl)indole has a molecular weight of 597.82 g/mol, XLogP of 9.24, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3,3-dimethyl-1-(3-phenoxypropyl)indol-1-ium-2-yl]prop-2-enylidene]-3,3-dimethyl-1-(3-phenoxypropyl)indole is sourced from PubChem (CID 59996521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).