(2E)-3-butyl-2-[(E)-3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole iodide

C39H45IN2 — CID 66572093

IUPAC(2E)-3-butyl-2-[(E)-3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole iodide
SMILESCCCCN1/C(=C/C=C/C2=[N+](CCCC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.[I-]
InChIInChI=1S/C39H45N2.HI/c1-7-9-26-40-32-24-22-28-16-11-13-18-30(28)36(32)38(3,4)34(40)20-15-21-35-39(5,6)37-31-19-14-12-17-29(31)23-25-33(37)41(35)27-10-8-2;/h11-25H,7-10,26-27H2,1-6H3;1H/q+1;/p-1
InChIKeyHWWGFJINQTYLLX-UHFFFAOYSA-M
MW668.71 g/mol
LogP7.21
Rot. Bonds8

About (2E)-3-butyl-2-[(E)-3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole iodide

(2E)-3-butyl-2-[(E)-3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole iodide (PubChem CID 66572093) has the molecular formula C39H45IN2 and a molecular weight of 668.71 g/mol. Its IUPAC name is (2E)-3-butyl-2-[(E)-3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole iodide.

Molecular Properties

Compound Name(2E)-3-butyl-2-[(E)-3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole iodide
PubChem CID66572093
Molecular FormulaC39H45IN2
Molecular Weight668.71 g/mol
Exact Mass668.26
IUPAC Name(2E)-3-butyl-2-[(E)-3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole iodide
SMILESCCCCN1/C(=C/C=C/C2=[N+](CCCC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.[I-]
InChIInChI=1S/C39H45N2.HI/c1-7-9-26-40-32-24-22-28-16-11-13-18-30(28)36(32)38(3,4)34(40)20-15-21-35-39(5,6)37-31-19-14-12-17-29(31)23-25-33(37)41(35)27-10-8-2;/h11-25H,7-10,26-27H2,1-6H3;1H/q+1;/p-1
InChIKeyHWWGFJINQTYLLX-UHFFFAOYSA-M
XLogP7.21
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.71
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-butyl-2-[(E)-3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole iodide?
The IUPAC name of (2E)-3-butyl-2-[(E)-3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole iodide (CID 66572093) is (2E)-3-butyl-2-[(E)-3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole iodide.
What is the SMILES notation for (2E)-3-butyl-2-[(E)-3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole iodide?
The canonical SMILES for (2E)-3-butyl-2-[(E)-3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole iodide is CCCCN1/C(=C/C=C/C2=[N+](CCCC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.[I-].
What is the InChIKey of (2E)-3-butyl-2-[(E)-3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole iodide?
The InChIKey is HWWGFJINQTYLLX-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H45N2.HI/c1-7-9-26-40-32-24-22-28-16-11-13-18-30(28)36(32)38(3,4)34(40)20-15-21-35-39(5,6)37-31-19-14-12-17-29(31)23-25-33(37)41(35)27-10-8-2;/h11-25H,7-10,26-27H2,1-6H3;1H/q+1;/p-1.
What are the key properties of (2E)-3-butyl-2-[(E)-3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole iodide?
(2E)-3-butyl-2-[(E)-3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole iodide has a molecular weight of 668.71 g/mol, XLogP of 7.21, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-butyl-2-[(E)-3-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)prop-2-enylidene]-1,1-dimethylbenzo[e]indole iodide is sourced from PubChem (CID 66572093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).