2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-6-chloro-1,3-diethylimidazo[4,5-b]quinoxalin-1-ium

C34H37ClN5+ — CID 59041190

About 2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-6-chloro-1,3-diethylimidazo[4,5-b]quinoxalin-1-ium

2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-6-chloro-1,3-diethylimidazo[4,5-b]quinoxalin-1-ium (PubChem CID 59041190) has the molecular formula C34H37ClN5+ and a molecular weight of 551.16 g/mol. Its IUPAC name is 2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-6-chloro-1,3-diethylimidazo[4,5-b]quinoxalin-1-ium.

Molecular Properties

• Compound Name: 2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-6-chloro-1,3-diethylimidazo[4,5-b]quinoxalin-1-ium
• PubChem CID: 59041190
• Molecular Formula: C34H37ClN5+
• Molecular Weight: 551.16 g/mol
• Exact Mass: 550.27
• IUPAC Name: 2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-6-chloro-1,3-diethylimidazo[4,5-b]quinoxalin-1-ium
• SMILES: CCCCN1C(=CC=Cc2n(CC)c3nc4cc(Cl)ccc4nc3[n+]2CC)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C34H37ClN5/c1-6-9-21-40-28-20-17-23-13-10-11-14-25(23)31(28)34(4,5)29(40)15-12-16-30-38(7-2)32-33(39(30)8-3)37-27-22-24(35)18-19-26(27)36-32/h10-20,22H,6-9,21H2,1-5H3/q+1
• InChIKey: OILMGNMSIKJPPG-UHFFFAOYSA-N
• XLogP: 8.21
• TPSA: 37.83 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.16
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-6-chloro-1,3-diethylimidazo[4,5-b]quinoxalin-1-ium?

The IUPAC name of 2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-6-chloro-1,3-diethylimidazo[4,5-b]quinoxalin-1-ium (CID 59041190) is 2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-6-chloro-1,3-diethylimidazo[4,5-b]quinoxalin-1-ium.

What is the SMILES notation for 2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-6-chloro-1,3-diethylimidazo[4,5-b]quinoxalin-1-ium?

The canonical SMILES for 2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-6-chloro-1,3-diethylimidazo[4,5-b]quinoxalin-1-ium is CCCCN1C(=CC=Cc2n(CC)c3nc4cc(Cl)ccc4nc3[n+]2CC)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of 2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-6-chloro-1,3-diethylimidazo[4,5-b]quinoxalin-1-ium?

The InChIKey is OILMGNMSIKJPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37ClN5/c1-6-9-21-40-28-20-17-23-13-10-11-14-25(23)31(28)34(4,5)29(40)15-12-16-30-38(7-2)32-33(39(30)8-3)37-27-22-24(35)18-19-26(27)36-32/h10-20,22H,6-9,21H2,1-5H3/q+1.

What are the key properties of 2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-6-chloro-1,3-diethylimidazo[4,5-b]quinoxalin-1-ium?

2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-6-chloro-1,3-diethylimidazo[4,5-b]quinoxalin-1-ium has a molecular weight of 551.16 g/mol, XLogP of 8.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-butyl-1,1-dimethylbenzo[e]indol-2-ylidene)prop-1-enyl]-6-chloro-1,3-diethylimidazo[4,5-b]quinoxalin-1-ium is sourced from PubChem (CID 59041190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).