1,3-dimethyl-2-[3-(1,3,3-trimethylbenzo[g]indol-2-ylidene)prop-1-enyl]imidazo[4,5-b]quinoxalin-3-ium

C29H28N5+ — CID 59041188

About 1,3-dimethyl-2-[3-(1,3,3-trimethylbenzo[g]indol-2-ylidene)prop-1-enyl]imidazo[4,5-b]quinoxalin-3-ium

1,3-dimethyl-2-[3-(1,3,3-trimethylbenzo[g]indol-2-ylidene)prop-1-enyl]imidazo[4,5-b]quinoxalin-3-ium (PubChem CID 59041188) has the molecular formula C29H28N5+ and a molecular weight of 446.58 g/mol. Its IUPAC name is 1,3-dimethyl-2-[3-(1,3,3-trimethylbenzo[g]indol-2-ylidene)prop-1-enyl]imidazo[4,5-b]quinoxalin-3-ium.

Molecular Properties

• Compound Name: 1,3-dimethyl-2-[3-(1,3,3-trimethylbenzo[g]indol-2-ylidene)prop-1-enyl]imidazo[4,5-b]quinoxalin-3-ium
• PubChem CID: 59041188
• Molecular Formula: C29H28N5+
• Molecular Weight: 446.58 g/mol
• Exact Mass: 446.23
• IUPAC Name: 1,3-dimethyl-2-[3-(1,3,3-trimethylbenzo[g]indol-2-ylidene)prop-1-enyl]imidazo[4,5-b]quinoxalin-3-ium
• SMILES: CN1C(=CC=Cc2n(C)c3nc4ccccc4nc3[n+]2C)C(C)(C)c2ccc3ccccc3c21
• InChI: InChI=1S/C29H28N5/c1-29(2)21-18-17-19-11-6-7-12-20(19)26(21)32(3)24(29)15-10-16-25-33(4)27-28(34(25)5)31-23-14-9-8-13-22(23)30-27/h6-18H,1-5H3/q+1
• InChIKey: SOYZTDGPJYARAZ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 37.83 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.58
LogP ≤ 5	5.42
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 1,3-dimethyl-2-[3-(1,3,3-trimethylbenzo[g]indol-2-ylidene)prop-1-enyl]imidazo[4,5-b]quinoxalin-3-ium?

The IUPAC name of 1,3-dimethyl-2-[3-(1,3,3-trimethylbenzo[g]indol-2-ylidene)prop-1-enyl]imidazo[4,5-b]quinoxalin-3-ium (CID 59041188) is 1,3-dimethyl-2-[3-(1,3,3-trimethylbenzo[g]indol-2-ylidene)prop-1-enyl]imidazo[4,5-b]quinoxalin-3-ium.

What is the SMILES notation for 1,3-dimethyl-2-[3-(1,3,3-trimethylbenzo[g]indol-2-ylidene)prop-1-enyl]imidazo[4,5-b]quinoxalin-3-ium?

The canonical SMILES for 1,3-dimethyl-2-[3-(1,3,3-trimethylbenzo[g]indol-2-ylidene)prop-1-enyl]imidazo[4,5-b]quinoxalin-3-ium is CN1C(=CC=Cc2n(C)c3nc4ccccc4nc3[n+]2C)C(C)(C)c2ccc3ccccc3c21.

What is the InChIKey of 1,3-dimethyl-2-[3-(1,3,3-trimethylbenzo[g]indol-2-ylidene)prop-1-enyl]imidazo[4,5-b]quinoxalin-3-ium?

The InChIKey is SOYZTDGPJYARAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N5/c1-29(2)21-18-17-19-11-6-7-12-20(19)26(21)32(3)24(29)15-10-16-25-33(4)27-28(34(25)5)31-23-14-9-8-13-22(23)30-27/h6-18H,1-5H3/q+1.

What are the key properties of 1,3-dimethyl-2-[3-(1,3,3-trimethylbenzo[g]indol-2-ylidene)prop-1-enyl]imidazo[4,5-b]quinoxalin-3-ium?

1,3-dimethyl-2-[3-(1,3,3-trimethylbenzo[g]indol-2-ylidene)prop-1-enyl]imidazo[4,5-b]quinoxalin-3-ium has a molecular weight of 446.58 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethyl-2-[3-(1,3,3-trimethylbenzo[g]indol-2-ylidene)prop-1-enyl]imidazo[4,5-b]quinoxalin-3-ium is sourced from PubChem (CID 59041188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).