1,3,3-trimethyl-2-[3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]benzo[g]indole

C33H33N2+ — CID 59878167

About 1,3,3-trimethyl-2-[3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]benzo[g]indole

1,3,3-trimethyl-2-[3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]benzo[g]indole (PubChem CID 59878167) has the molecular formula C33H33N2+ and a molecular weight of 457.64 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]benzo[g]indole.

Molecular Properties

• Compound Name: 1,3,3-trimethyl-2-[3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]benzo[g]indole
• PubChem CID: 59878167
• Molecular Formula: C33H33N2+
• Molecular Weight: 457.64 g/mol
• Exact Mass: 457.26
• IUPAC Name: 1,3,3-trimethyl-2-[3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]benzo[g]indole
• SMILES: CN1C(=CC=CC2=[N+](C)c3c(ccc4ccccc34)C2(C)C)C(C)(C)c2ccc3ccccc3c21
• InChI: InChI=1S/C33H33N2/c1-32(2)26-20-18-22-12-7-9-14-24(22)30(26)34(5)28(32)16-11-17-29-33(3,4)27-21-19-23-13-8-10-15-25(23)31(27)35(29)6/h7-21H,1-6H3/q+1
• InChIKey: SNGGWTPJRJQDDM-UHFFFAOYSA-N
• XLogP: 7.87
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.64
LogP ≤ 5	7.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

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 1,3,3-trimethyl-2-[3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]benzo[g]indole?

The IUPAC name of 1,3,3-trimethyl-2-[3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]benzo[g]indole (CID 59878167) is 1,3,3-trimethyl-2-[3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]benzo[g]indole.

What is the SMILES notation for 1,3,3-trimethyl-2-[3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]benzo[g]indole?

The canonical SMILES for 1,3,3-trimethyl-2-[3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]benzo[g]indole is CN1C(=CC=CC2=[N+](C)c3c(ccc4ccccc34)C2(C)C)C(C)(C)c2ccc3ccccc3c21.

What is the InChIKey of 1,3,3-trimethyl-2-[3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]benzo[g]indole?

The InChIKey is SNGGWTPJRJQDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N2/c1-32(2)26-20-18-22-12-7-9-14-24(22)30(26)34(5)28(32)16-11-17-29-33(3,4)27-21-19-23-13-8-10-15-25(23)31(27)35(29)6/h7-21H,1-6H3/q+1.

What are the key properties of 1,3,3-trimethyl-2-[3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]benzo[g]indole?

1,3,3-trimethyl-2-[3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]benzo[g]indole has a molecular weight of 457.64 g/mol, XLogP of 7.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,3-trimethyl-2-[3-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)prop-2-enylidene]benzo[g]indole is sourced from PubChem (CID 59878167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).