(2E)-2-[(E)-3-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-1,3-dimethylbenzo[e]indole

C30H32ClN2+ — CID 58747417

About (2E)-2-[(E)-3-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-1,3-dimethylbenzo[e]indole

(2E)-2-[(E)-3-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-1,3-dimethylbenzo[e]indole (PubChem CID 58747417) has the molecular formula C30H32ClN2+ and a molecular weight of 456.05 g/mol. Its IUPAC name is (2E)-2-[(E)-3-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-1,3-dimethylbenzo[e]indole.

Molecular Properties

• Compound Name: (2E)-2-[(E)-3-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-1,3-dimethylbenzo[e]indole
• PubChem CID: 58747417
• Molecular Formula: C30H32ClN2+
• Molecular Weight: 456.05 g/mol
• Exact Mass: 455.22
• IUPAC Name: (2E)-2-[(E)-3-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-1,3-dimethylbenzo[e]indole
• SMILES: CCC1(C)/C(=C\C=C\C2=[N+](C)c3ccc(Cl)cc3C2(C)C)N(C)c2ccc3ccccc3c21
• InChI: InChI=1S/C30H32ClN2/c1-7-30(4)27(33(6)25-17-15-20-11-8-9-12-22(20)28(25)30)14-10-13-26-29(2,3)23-19-21(31)16-18-24(23)32(26)5/h8-19H,7H2,1-6H3/q+1
• InChIKey: BZKQPLUPYGMTTF-UHFFFAOYSA-N
• XLogP: 7.76
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.05
LogP ≤ 5	7.76
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 (2E)-2-[(E)-3-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-1,3-dimethylbenzo[e]indole?

The IUPAC name of (2E)-2-[(E)-3-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-1,3-dimethylbenzo[e]indole (CID 58747417) is (2E)-2-[(E)-3-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-1,3-dimethylbenzo[e]indole.

What is the SMILES notation for (2E)-2-[(E)-3-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-1,3-dimethylbenzo[e]indole?

The canonical SMILES for (2E)-2-[(E)-3-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-1,3-dimethylbenzo[e]indole is CCC1(C)/C(=C\C=C\C2=[N+](C)c3ccc(Cl)cc3C2(C)C)N(C)c2ccc3ccccc3c21.

What is the InChIKey of (2E)-2-[(E)-3-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-1,3-dimethylbenzo[e]indole?

The InChIKey is BZKQPLUPYGMTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN2/c1-7-30(4)27(33(6)25-17-15-20-11-8-9-12-22(20)28(25)30)14-10-13-26-29(2,3)23-19-21(31)16-18-24(23)32(26)5/h8-19H,7H2,1-6H3/q+1.

What are the key properties of (2E)-2-[(E)-3-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-1,3-dimethylbenzo[e]indole?

(2E)-2-[(E)-3-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-1,3-dimethylbenzo[e]indole has a molecular weight of 456.05 g/mol, XLogP of 7.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(E)-3-(5-chloro-1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]-1-ethyl-1,3-dimethylbenzo[e]indole is sourced from PubChem (CID 58747417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).