3-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-[3-(trimethylazaniumyl)propyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl-trimethylazanium

C45H59N4+3 — CID 72945129

IUPAC3-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-[3-(trimethylazaniumyl)propyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl-trimethylazanium
SMILESCC1(C)C(/C=C/C=C/C=C2/N(CCC[N+](C)(C)C)c3ccc4ccccc4c3C2(C)C)=[N+](CCC[N+](C)(C)C)c2ccc3ccccc3c21
InChIInChI=1S/C45H59N4/c1-44(2)40(46(30-18-32-48(5,6)7)38-28-26-34-20-14-16-22-36(34)42(38)44)24-12-11-13-25-41-45(3,4)43-37-23-17-15-21-35(37)27-29-39(43)47(41)31-19-33-49(8,9)10/h11-17,20-29H,18-19,30-33H2,1-10H3/q+3
InChIKeyDELBIEPSENIPRM-UHFFFAOYSA-N
MW656.00 g/mol
LogP9.36
Rot. Bonds11

About 3-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-[3-(trimethylazaniumyl)propyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl-trimethylazanium

3-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-[3-(trimethylazaniumyl)propyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl-trimethylazanium (PubChem CID 72945129) has the molecular formula C45H59N4+3 and a molecular weight of 656.00 g/mol. Its IUPAC name is 3-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-[3-(trimethylazaniumyl)propyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-[3-(trimethylazaniumyl)propyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl-trimethylazanium
PubChem CID72945129
Molecular FormulaC45H59N4+3
Molecular Weight656.00 g/mol
Exact Mass655.47
IUPAC Name3-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-[3-(trimethylazaniumyl)propyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl-trimethylazanium
SMILESCC1(C)C(/C=C/C=C/C=C2/N(CCC[N+](C)(C)C)c3ccc4ccccc4c3C2(C)C)=[N+](CCC[N+](C)(C)C)c2ccc3ccccc3c21
InChIInChI=1S/C45H59N4/c1-44(2)40(46(30-18-32-48(5,6)7)38-28-26-34-20-14-16-22-36(34)42(38)44)24-12-11-13-25-41-45(3,4)43-37-23-17-15-21-35(37)27-29-39(43)47(41)31-19-33-49(8,9)10/h11-17,20-29H,18-19,30-33H2,1-10H3/q+3
InChIKeyDELBIEPSENIPRM-UHFFFAOYSA-N
XLogP9.36
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.00
LogP ≤ 59.36
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-[3-(trimethylazaniumyl)propyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl-trimethylazanium?
The IUPAC name of 3-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-[3-(trimethylazaniumyl)propyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl-trimethylazanium (CID 72945129) is 3-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-[3-(trimethylazaniumyl)propyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl-trimethylazanium.
What is the SMILES notation for 3-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-[3-(trimethylazaniumyl)propyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl-trimethylazanium?
The canonical SMILES for 3-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-[3-(trimethylazaniumyl)propyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl-trimethylazanium is CC1(C)C(/C=C/C=C/C=C2/N(CCC[N+](C)(C)C)c3ccc4ccccc4c3C2(C)C)=[N+](CCC[N+](C)(C)C)c2ccc3ccccc3c21.
What is the InChIKey of 3-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-[3-(trimethylazaniumyl)propyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl-trimethylazanium?
The InChIKey is DELBIEPSENIPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H59N4/c1-44(2)40(46(30-18-32-48(5,6)7)38-28-26-34-20-14-16-22-36(34)42(38)44)24-12-11-13-25-41-45(3,4)43-37-23-17-15-21-35(37)27-29-39(43)47(41)31-19-33-49(8,9)10/h11-17,20-29H,18-19,30-33H2,1-10H3/q+3.
What are the key properties of 3-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-[3-(trimethylazaniumyl)propyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl-trimethylazanium?
3-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-[3-(trimethylazaniumyl)propyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl-trimethylazanium has a molecular weight of 656.00 g/mol, XLogP of 9.36, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(2E,4E)-5-[1,1-dimethyl-3-[3-(trimethylazaniumyl)propyl]benzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indol-3-yl]propyl-trimethylazanium is sourced from PubChem (CID 72945129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).