methyl 3-[(2Z)-2-[(E)-3-[3-(3-methoxy-3-oxopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoate bromide

C39H41BrN2O4 — CID 53259935

About methyl 3-[(2Z)-2-[(E)-3-[3-(3-methoxy-3-oxopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoate bromide

methyl 3-[(2Z)-2-[(E)-3-[3-(3-methoxy-3-oxopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoate bromide (PubChem CID 53259935) has the molecular formula C39H41BrN2O4 and a molecular weight of 681.67 g/mol. Its IUPAC name is methyl 3-[(2Z)-2-[(E)-3-[3-(3-methoxy-3-oxopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoate bromide.

Molecular Properties

• Compound Name: methyl 3-[(2Z)-2-[(E)-3-[3-(3-methoxy-3-oxopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoate bromide
• PubChem CID: 53259935
• Molecular Formula: C39H41BrN2O4
• Molecular Weight: 681.67 g/mol
• Exact Mass: 680.22
• IUPAC Name: methyl 3-[(2Z)-2-[(E)-3-[3-(3-methoxy-3-oxopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoate bromide
• SMILES: COC(=O)CCN1/C(=C\C=C\C2=[N+](CCC(=O)OC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.[Br-]
• InChI: InChI=1S/C39H41N2O4.BrH/c1-38(2)32(40(24-22-34(42)44-5)30-20-18-26-12-7-9-14-28(26)36(30)38)16-11-17-33-39(3,4)37-29-15-10-8-13-27(29)19-21-31(37)41(33)25-23-35(43)45-6;/h7-21H,22-25H2,1-6H3;1H/q+1;/p-1
• InChIKey: QFNQQHFSUNTEFK-UHFFFAOYSA-M
• XLogP: 4.74
• TPSA: 58.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.67
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 methyl 3-[(2Z)-2-[(E)-3-[3-(3-methoxy-3-oxopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoate bromide?

The IUPAC name of methyl 3-[(2Z)-2-[(E)-3-[3-(3-methoxy-3-oxopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoate bromide (CID 53259935) is methyl 3-[(2Z)-2-[(E)-3-[3-(3-methoxy-3-oxopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoate bromide.

What is the SMILES notation for methyl 3-[(2Z)-2-[(E)-3-[3-(3-methoxy-3-oxopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoate bromide?

The canonical SMILES for methyl 3-[(2Z)-2-[(E)-3-[3-(3-methoxy-3-oxopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoate bromide is COC(=O)CCN1/C(=C\C=C\C2=[N+](CCC(=O)OC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.[Br-].

What is the InChIKey of methyl 3-[(2Z)-2-[(E)-3-[3-(3-methoxy-3-oxopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoate bromide?

The InChIKey is QFNQQHFSUNTEFK-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H41N2O4.BrH/c1-38(2)32(40(24-22-34(42)44-5)30-20-18-26-12-7-9-14-28(26)36(30)38)16-11-17-33-39(3,4)37-29-15-10-8-13-27(29)19-21-31(37)41(33)25-23-35(43)45-6;/h7-21H,22-25H2,1-6H3;1H/q+1;/p-1.

What are the key properties of methyl 3-[(2Z)-2-[(E)-3-[3-(3-methoxy-3-oxopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoate bromide?

methyl 3-[(2Z)-2-[(E)-3-[3-(3-methoxy-3-oxopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoate bromide has a molecular weight of 681.67 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2Z)-2-[(E)-3-[3-(3-methoxy-3-oxopropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]prop-2-enylidene]-1,1-dimethylbenzo[e]indol-3-yl]propanoate bromide is sourced from PubChem (CID 53259935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).