3-[(2E)-2-[(2Z,4E)-3-chloro-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

C45H58ClN4+3 — CID 72945127

IUPAC3-[(2E)-2-[(2Z,4E)-3-chloro-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(Cl)=C/C=C2/N(CCC[N+](C)(C)C)c3ccc4ccccc4c3C2(C)C)=[N+](CCC[N+](C)(C)C)c2ccc3ccccc3c21
InChIInChI=1S/C45H58ClN4/c1-44(2)40(47(29-15-31-49(5,6)7)38-25-21-33-17-11-13-19-36(33)42(38)44)27-23-35(46)24-28-41-45(3,4)43-37-20-14-12-18-34(37)22-26-39(43)48(41)30-16-32-50(8,9)10/h11-14,17-28H,15-16,29-32H2,1-10H3/q+3
InChIKeyPLGYJPBEBJHKDV-UHFFFAOYSA-N
MW690.44 g/mol
LogP9.92
Rot. Bonds11

About 3-[(2E)-2-[(2Z,4E)-3-chloro-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-[(2Z,4E)-3-chloro-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 72945127) has the molecular formula C45H58ClN4+3 and a molecular weight of 690.44 g/mol. Its IUPAC name is 3-[(2E)-2-[(2Z,4E)-3-chloro-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-[(2Z,4E)-3-chloro-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 CID72945127
Molecular FormulaC45H58ClN4+3
Molecular Weight690.44 g/mol
Exact Mass689.43
IUPAC Name3-[(2E)-2-[(2Z,4E)-3-chloro-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(Cl)=C/C=C2/N(CCC[N+](C)(C)C)c3ccc4ccccc4c3C2(C)C)=[N+](CCC[N+](C)(C)C)c2ccc3ccccc3c21
InChIInChI=1S/C45H58ClN4/c1-44(2)40(47(29-15-31-49(5,6)7)38-25-21-33-17-11-13-19-36(33)42(38)44)27-23-35(46)24-28-41-45(3,4)43-37-20-14-12-18-34(37)22-26-39(43)48(41)30-16-32-50(8,9)10/h11-14,17-28H,15-16,29-32H2,1-10H3/q+3
InChIKeyPLGYJPBEBJHKDV-UHFFFAOYSA-N
XLogP9.92
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.44
LogP ≤ 59.92
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'}

Analyze 3-[(2E)-2-[(2Z,4E)-3-chloro-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(2Z,4E)-3-chloro-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-[(2Z,4E)-3-chloro-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 72945127) is 3-[(2E)-2-[(2Z,4E)-3-chloro-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-[(2Z,4E)-3-chloro-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-[(2Z,4E)-3-chloro-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(Cl)=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-[(2Z,4E)-3-chloro-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 PLGYJPBEBJHKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58ClN4/c1-44(2)40(47(29-15-31-49(5,6)7)38-25-21-33-17-11-13-19-36(33)42(38)44)27-23-35(46)24-28-41-45(3,4)43-37-20-14-12-18-34(37)22-26-39(43)48(41)30-16-32-50(8,9)10/h11-14,17-28H,15-16,29-32H2,1-10H3/q+3.
What are the key properties of 3-[(2E)-2-[(2Z,4E)-3-chloro-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-[(2Z,4E)-3-chloro-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 690.44 g/mol, XLogP of 9.92, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-2-[(2Z,4E)-3-chloro-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 72945127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).