3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-ol

About 3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-ol

3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-ol (PubChem CID 177398297) has the molecular formula C39H43N2O2+ and a molecular weight of 571.79 g/mol. Its IUPAC name is 3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-ol.

Molecular Properties

Compound Name	3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-ol
PubChem CID	177398297
Molecular Formula	C39H43N2O2+
Molecular Weight	571.79 g/mol
Exact Mass	571.33
IUPAC Name	3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-ol
SMILES	CC1(C)C(/C=C/C=C/C=C2/N(CCCO)c3ccc4ccccc4c3C2(C)C)=[N+](CCCO)c2ccc3ccccc3c21
InChI	InChI=1S/C39H43N2O2/c1-38(2)34(40(24-12-26-42)32-22-20-28-14-8-10-16-30(28)36(32)38)18-6-5-7-19-35-39(3,4)37-31-17-11-9-15-29(31)21-23-33(37)41(35)25-13-27-43/h5-11,14-23,42-43H,12-13,24-27H2,1-4H3/q+1
InChIKey	TZZLTHDLOWHBDU-UHFFFAOYSA-N
XLogP	7.93
TPSA	46.71 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	9
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.79
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-ol?

The IUPAC name of 3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-ol (CID 177398297) is 3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-ol.

What is the SMILES notation for 3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-ol?

The canonical SMILES for 3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-ol is CC1(C)C(/C=C/C=C/C=C2/N(CCCO)c3ccc4ccccc4c3C2(C)C)=[N+](CCCO)c2ccc3ccccc3c21.

What is the InChIKey of 3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-ol?

The InChIKey is TZZLTHDLOWHBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N2O2/c1-38(2)34(40(24-12-26-42)32-22-20-28-14-8-10-16-30(28)36(32)38)18-6-5-7-19-35-39(3,4)37-31-17-11-9-15-29(31)21-23-33(37)41(35)25-13-27-43/h5-11,14-23,42-43H,12-13,24-27H2,1-4H3/q+1.

What are the key properties of 3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-ol?

3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-ol has a molecular weight of 571.79 g/mol, XLogP of 7.93, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(2E,4E)-5-[3-(3-hydroxypropyl)-1,1-dimethylbenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propan-1-ol is sourced from PubChem (CID 177398297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).