2-[3-(5-methoxy-3,3-dimethyl-1-prop-2-enylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-prop-2-enylbenzo[e]indol-3-ium

C34H37N2O+ — CID 54340368

About 2-[3-(5-methoxy-3,3-dimethyl-1-prop-2-enylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-prop-2-enylbenzo[e]indol-3-ium

2-[3-(5-methoxy-3,3-dimethyl-1-prop-2-enylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-prop-2-enylbenzo[e]indol-3-ium (PubChem CID 54340368) has the molecular formula C34H37N2O+ and a molecular weight of 489.68 g/mol. Its IUPAC name is 2-[3-(5-methoxy-3,3-dimethyl-1-prop-2-enylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-prop-2-enylbenzo[e]indol-3-ium.

Molecular Properties

• Compound Name: 2-[3-(5-methoxy-3,3-dimethyl-1-prop-2-enylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-prop-2-enylbenzo[e]indol-3-ium
• PubChem CID: 54340368
• Molecular Formula: C34H37N2O+
• Molecular Weight: 489.68 g/mol
• Exact Mass: 489.29
• IUPAC Name: 2-[3-(5-methoxy-3,3-dimethyl-1-prop-2-enylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-prop-2-enylbenzo[e]indol-3-ium
• SMILES: C=CCN1C(=CC=CC2=[N+](CC=C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2cc(OC)ccc21
• InChI: InChI=1S/C34H37N2O/c1-8-21-35-28-20-18-25(37-7)23-27(28)33(3,4)30(35)15-12-16-31-34(5,6)32-26-14-11-10-13-24(26)17-19-29(32)36(31)22-9-2/h8-20,23H,1-2,21-22H2,3-7H3/q+1
• InChIKey: TYMUETXKWQSIEX-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 15.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.68
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-methoxy-3,3-dimethyl-1-prop-2-enylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-prop-2-enylbenzo[e]indol-3-ium?

The IUPAC name of 2-[3-(5-methoxy-3,3-dimethyl-1-prop-2-enylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-prop-2-enylbenzo[e]indol-3-ium (CID 54340368) is 2-[3-(5-methoxy-3,3-dimethyl-1-prop-2-enylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-prop-2-enylbenzo[e]indol-3-ium.

What is the SMILES notation for 2-[3-(5-methoxy-3,3-dimethyl-1-prop-2-enylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-prop-2-enylbenzo[e]indol-3-ium?

The canonical SMILES for 2-[3-(5-methoxy-3,3-dimethyl-1-prop-2-enylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-prop-2-enylbenzo[e]indol-3-ium is C=CCN1C(=CC=CC2=[N+](CC=C)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2cc(OC)ccc21.

What is the InChIKey of 2-[3-(5-methoxy-3,3-dimethyl-1-prop-2-enylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-prop-2-enylbenzo[e]indol-3-ium?

The InChIKey is TYMUETXKWQSIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N2O/c1-8-21-35-28-20-18-25(37-7)23-27(28)33(3,4)30(35)15-12-16-31-34(5,6)32-26-14-11-10-13-24(26)17-19-29(32)36(31)22-9-2/h8-20,23H,1-2,21-22H2,3-7H3/q+1.

What are the key properties of 2-[3-(5-methoxy-3,3-dimethyl-1-prop-2-enylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-prop-2-enylbenzo[e]indol-3-ium?

2-[3-(5-methoxy-3,3-dimethyl-1-prop-2-enylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-prop-2-enylbenzo[e]indol-3-ium has a molecular weight of 489.68 g/mol, XLogP of 7.83, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(5-methoxy-3,3-dimethyl-1-prop-2-enylindol-2-ylidene)prop-1-enyl]-1,1-dimethyl-3-prop-2-enylbenzo[e]indol-3-ium is sourced from PubChem (CID 54340368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).