6-[(2Z)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide

C32H41BrN2O2 — CID 112758622

About 6-[(2Z)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide

6-[(2Z)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide (PubChem CID 112758622) has the molecular formula C32H41BrN2O2 and a molecular weight of 565.60 g/mol. Its IUPAC name is 6-[(2Z)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide.

Molecular Properties

• Compound Name: 6-[(2Z)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
• PubChem CID: 112758622
• Molecular Formula: C32H41BrN2O2
• Molecular Weight: 565.60 g/mol
• Exact Mass: 564.24
• IUPAC Name: 6-[(2Z)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide
• SMILES: CCC[N+]1=C(/C=C/C=C2\N(CCCCCC(=O)O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Br-]
• InChI: InChI=1S/C32H40N2O2.BrH/c1-6-22-33-26-17-11-9-15-24(26)31(2,3)28(33)19-14-20-29-32(4,5)25-16-10-12-18-27(25)34(29)23-13-7-8-21-30(35)36;/h9-12,14-20H,6-8,13,21-23H2,1-5H3;1H
• InChIKey: QOSVQAJVLAVVHL-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 43.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.60
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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 6-[(2Z)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide?

The IUPAC name of 6-[(2Z)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide (CID 112758622) is 6-[(2Z)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide.

What is the SMILES notation for 6-[(2Z)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide?

The canonical SMILES for 6-[(2Z)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide is CCC[N+]1=C(/C=C/C=C2\N(CCCCCC(=O)O)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.[Br-].

What is the InChIKey of 6-[(2Z)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide?

The InChIKey is QOSVQAJVLAVVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O2.BrH/c1-6-22-33-26-17-11-9-15-24(26)31(2,3)28(33)19-14-20-29-32(4,5)25-16-10-12-18-27(25)34(29)23-13-7-8-21-30(35)36;/h9-12,14-20H,6-8,13,21-23H2,1-5H3;1H.

What are the key properties of 6-[(2Z)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide?

6-[(2Z)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide has a molecular weight of 565.60 g/mol, XLogP of 4.36, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2Z)-2-[(E)-3-(3,3-dimethyl-1-propylindol-1-ium-2-yl)prop-2-enylidene]-3,3-dimethylindol-1-yl]hexanoic acid bromide is sourced from PubChem (CID 112758622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).