1,3,3-trimethyl-2-[2-[2-phenyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]indole perchlorate

C37H39ClN2O4 — CID 73011091

About 1,3,3-trimethyl-2-[2-[2-phenyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]indole perchlorate

1,3,3-trimethyl-2-[2-[2-phenyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]indole perchlorate (PubChem CID 73011091) has the molecular formula C37H39ClN2O4 and a molecular weight of 611.18 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[2-[2-phenyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]indole perchlorate.

Molecular Properties

• Compound Name: 1,3,3-trimethyl-2-[2-[2-phenyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]indole perchlorate
• PubChem CID: 73011091
• Molecular Formula: C37H39ClN2O4
• Molecular Weight: 611.18 g/mol
• Exact Mass: 610.26
• IUPAC Name: 1,3,3-trimethyl-2-[2-[2-phenyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]indole perchlorate
• SMILES: CN1C(=CC=C2CCC(C=CC3=[N+](C)c4ccccc4C3(C)C)=C2c2ccccc2)C(C)(C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C37H39N2.ClHO4/c1-36(2)29-16-10-12-18-31(29)38(5)33(36)24-22-27-20-21-28(35(27)26-14-8-7-9-15-26)23-25-34-37(3,4)30-17-11-13-19-32(30)39(34)6;2-1(3,4)5/h7-19,22-25H,20-21H2,1-6H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: IKQYLPIVSOYOSW-UHFFFAOYSA-M
• XLogP: 3.98
• TPSA: 98.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.18
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[2-[2-phenyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]indole perchlorate?

The IUPAC name of 1,3,3-trimethyl-2-[2-[2-phenyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]indole perchlorate (CID 73011091) is 1,3,3-trimethyl-2-[2-[2-phenyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]indole perchlorate.

What is the SMILES notation for 1,3,3-trimethyl-2-[2-[2-phenyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]indole perchlorate?

The canonical SMILES for 1,3,3-trimethyl-2-[2-[2-phenyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]indole perchlorate is CN1C(=CC=C2CCC(C=CC3=[N+](C)c4ccccc4C3(C)C)=C2c2ccccc2)C(C)(C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of 1,3,3-trimethyl-2-[2-[2-phenyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]indole perchlorate?

The InChIKey is IKQYLPIVSOYOSW-UHFFFAOYSA-M. The full InChI is InChI=1S/C37H39N2.ClHO4/c1-36(2)29-16-10-12-18-31(29)38(5)33(36)24-22-27-20-21-28(35(27)26-14-8-7-9-15-26)23-25-34-37(3,4)30-17-11-13-19-32(30)39(34)6;2-1(3,4)5/h7-19,22-25H,20-21H2,1-6H3;(H,2,3,4,5)/q+1;/p-1.

What are the key properties of 1,3,3-trimethyl-2-[2-[2-phenyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]indole perchlorate?

1,3,3-trimethyl-2-[2-[2-phenyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]indole perchlorate has a molecular weight of 611.18 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,3-trimethyl-2-[2-[2-phenyl-3-[2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]indole perchlorate is sourced from PubChem (CID 73011091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).