3-[(2E)-2-[(2E)-2-[2-anilino-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium

C48H66N5+3 — CID 122534681

About 3-[(2E)-2-[(2E)-2-[2-anilino-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium

3-[(2E)-2-[(2E)-2-[2-anilino-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium (PubChem CID 122534681) has the molecular formula C48H66N5+3 and a molecular weight of 713.09 g/mol. Its IUPAC name is 3-[(2E)-2-[(2E)-2-[2-anilino-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium.

Molecular Properties

• Compound Name: 3-[(2E)-2-[(2E)-2-[2-anilino-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
• PubChem CID: 122534681
• Molecular Formula: C48H66N5+3
• Molecular Weight: 713.09 g/mol
• Exact Mass: 712.53
• IUPAC Name: 3-[(2E)-2-[(2E)-2-[2-anilino-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium
• SMILES: CC1(C)C(/C=C/C2=C(Nc3ccccc3)/C(=C/C=C3/N(CCC[N+](C)(C)C)c4ccccc4C3(C)C)CCC2)=[N+](CCC[N+](C)(C)C)c2ccccc21
• InChI: InChI=1S/C48H65N5/c1-47(2)40-25-14-16-27-42(40)50(33-19-35-52(5,6)7)44(47)31-29-37-21-18-22-38(46(37)49-39-23-12-11-13-24-39)30-32-45-48(3,4)41-26-15-17-28-43(41)51(45)34-20-36-53(8,9)10/h11-17,23-32H,18-22,33-36H2,1-10H3/q+2/p+1/b37-29+,44-31+
• InChIKey: LTBCRRWNOVZREZ-OLLVMKFFSA-O
• XLogP: 9.97
• TPSA: 18.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.09
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-2-[(2E)-2-[2-anilino-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium?

The IUPAC name of 3-[(2E)-2-[(2E)-2-[2-anilino-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium (CID 122534681) is 3-[(2E)-2-[(2E)-2-[2-anilino-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium.

What is the SMILES notation for 3-[(2E)-2-[(2E)-2-[2-anilino-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium?

The canonical SMILES for 3-[(2E)-2-[(2E)-2-[2-anilino-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium is CC1(C)C(/C=C/C2=C(Nc3ccccc3)/C(=C/C=C3/N(CCC[N+](C)(C)C)c4ccccc4C3(C)C)CCC2)=[N+](CCC[N+](C)(C)C)c2ccccc21.

What is the InChIKey of 3-[(2E)-2-[(2E)-2-[2-anilino-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium?

The InChIKey is LTBCRRWNOVZREZ-OLLVMKFFSA-O. The full InChI is InChI=1S/C48H65N5/c1-47(2)40-25-14-16-27-42(40)50(33-19-35-52(5,6)7)44(47)31-29-37-21-18-22-38(46(37)49-39-23-12-11-13-24-39)30-32-45-48(3,4)41-26-15-17-28-43(41)51(45)34-20-36-53(8,9)10/h11-17,23-32H,18-22,33-36H2,1-10H3/q+2/p+1/b37-29+,44-31+.

What are the key properties of 3-[(2E)-2-[(2E)-2-[2-anilino-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium?

3-[(2E)-2-[(2E)-2-[2-anilino-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium has a molecular weight of 713.09 g/mol, XLogP of 9.97, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E)-2-[(2E)-2-[2-anilino-3-[(E)-2-[3,3-dimethyl-1-[3-(trimethylazaniumyl)propyl]indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propyl-trimethylazanium is sourced from PubChem (CID 122534681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).