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

C41H47N2+ — CID 4872558

IUPAC3-butyl-2-[5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole
SMILESCCCCN1C(=CC=CC=CC2=[N+](CCCC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C41H47N2/c1-7-9-28-42-34-26-24-30-18-14-16-20-32(30)38(34)40(3,4)36(42)22-12-11-13-23-37-41(5,6)39-33-21-17-15-19-31(33)25-27-35(39)43(37)29-10-8-2/h11-27H,7-10,28-29H2,1-6H3/q+1
InChIKeySORHCADBVMWFOE-UHFFFAOYSA-N
MW567.84 g/mol
LogP10.76
Rot. Bonds9

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

3-butyl-2-[5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole (PubChem CID 4872558) has the molecular formula C41H47N2+ and a molecular weight of 567.84 g/mol. Its IUPAC name is 3-butyl-2-[5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole.

Molecular Properties

Compound Name3-butyl-2-[5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole
PubChem CID4872558
Molecular FormulaC41H47N2+
Molecular Weight567.84 g/mol
Exact Mass567.37
IUPAC Name3-butyl-2-[5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole
SMILESCCCCN1C(=CC=CC=CC2=[N+](CCCC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C41H47N2/c1-7-9-28-42-34-26-24-30-18-14-16-20-32(30)38(34)40(3,4)36(42)22-12-11-13-23-37-41(5,6)39-33-21-17-15-19-31(33)25-27-35(39)43(37)29-10-8-2/h11-27H,7-10,28-29H2,1-6H3/q+1
InChIKeySORHCADBVMWFOE-UHFFFAOYSA-N
XLogP10.76
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.84
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 3-butyl-2-[5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole?
The IUPAC name of 3-butyl-2-[5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole (CID 4872558) is 3-butyl-2-[5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole.
What is the SMILES notation for 3-butyl-2-[5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole?
The canonical SMILES for 3-butyl-2-[5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole is CCCCN1C(=CC=CC=CC2=[N+](CCCC)c3ccc4ccccc4c3C2(C)C)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of 3-butyl-2-[5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole?
The InChIKey is SORHCADBVMWFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N2/c1-7-9-28-42-34-26-24-30-18-14-16-20-32(30)38(34)40(3,4)36(42)22-12-11-13-23-37-41(5,6)39-33-21-17-15-19-31(33)25-27-35(39)43(37)29-10-8-2/h11-27H,7-10,28-29H2,1-6H3/q+1.
What are the key properties of 3-butyl-2-[5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole?
3-butyl-2-[5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole has a molecular weight of 567.84 g/mol, XLogP of 10.76, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-[5-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole is sourced from PubChem (CID 4872558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).