(2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole iodide

C37H39IN2 — CID 118731748

IUPAC(2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole iodide
SMILESCCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.[I-]
InChIInChI=1S/C37H39N2.HI/c1-7-38-30-24-22-26-16-12-14-18-28(26)34(30)36(3,4)32(38)20-10-9-11-21-33-37(5,6)35-29-19-15-13-17-27(29)23-25-31(35)39(33)8-2;/h9-25H,7-8H2,1-6H3;1H/q+1;/p-1
InChIKeyOWTYGBITWKMVQZ-UHFFFAOYSA-M
MW638.64 g/mol
LogP6.21
Rot. Bonds5

About (2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole iodide

(2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole iodide (PubChem CID 118731748) has the molecular formula C37H39IN2 and a molecular weight of 638.64 g/mol. Its IUPAC name is (2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole iodide.

Molecular Properties

Compound Name(2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole iodide
PubChem CID118731748
Molecular FormulaC37H39IN2
Molecular Weight638.64 g/mol
Exact Mass638.22
IUPAC Name(2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole iodide
SMILESCCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.[I-]
InChIInChI=1S/C37H39N2.HI/c1-7-38-30-24-22-26-16-12-14-18-28(26)34(30)36(3,4)32(38)20-10-9-11-21-33-37(5,6)35-29-19-15-13-17-27(29)23-25-31(35)39(33)8-2;/h9-25H,7-8H2,1-6H3;1H/q+1;/p-1
InChIKeyOWTYGBITWKMVQZ-UHFFFAOYSA-M
XLogP6.21
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.64
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole iodide?
The IUPAC name of (2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole iodide (CID 118731748) is (2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole iodide.
What is the SMILES notation for (2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole iodide?
The canonical SMILES for (2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole iodide is CCN1/C(=C/C=C/C=C/C2=[N+](CC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.[I-].
What is the InChIKey of (2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole iodide?
The InChIKey is OWTYGBITWKMVQZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H39N2.HI/c1-7-38-30-24-22-26-16-12-14-18-28(26)34(30)36(3,4)32(38)20-10-9-11-21-33-37(5,6)35-29-19-15-13-17-27(29)23-25-31(35)39(33)8-2;/h9-25H,7-8H2,1-6H3;1H/q+1;/p-1.
What are the key properties of (2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole iodide?
(2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole iodide has a molecular weight of 638.64 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole iodide is sourced from PubChem (CID 118731748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).