(2Z)-1,3,3-trimethyl-2-[(2E,4Z)-2-phenyl-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole perchlorate

C33H35ClN2O4 — CID 123134820

About (2Z)-1,3,3-trimethyl-2-[(2E,4Z)-2-phenyl-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole perchlorate

(2Z)-1,3,3-trimethyl-2-[(2E,4Z)-2-phenyl-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole perchlorate (PubChem CID 123134820) has the molecular formula C33H35ClN2O4 and a molecular weight of 559.11 g/mol. Its IUPAC name is (2Z)-1,3,3-trimethyl-2-[(2E,4Z)-2-phenyl-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole perchlorate.

Molecular Properties

• Compound Name: (2Z)-1,3,3-trimethyl-2-[(2E,4Z)-2-phenyl-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole perchlorate
• PubChem CID: 123134820
• Molecular Formula: C33H35ClN2O4
• Molecular Weight: 559.11 g/mol
• Exact Mass: 558.23
• IUPAC Name: (2Z)-1,3,3-trimethyl-2-[(2E,4Z)-2-phenyl-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole perchlorate
• SMILES: CN1/C(=C\C(=C/C=C\C2=[N+](C)c3ccccc3C2(C)C)c2ccccc2)C(C)(C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C33H35N2.ClHO4/c1-32(2)26-18-10-12-20-28(26)34(5)30(32)22-14-17-25(24-15-8-7-9-16-24)23-31-33(3,4)27-19-11-13-21-29(27)35(31)6;2-1(3,4)5/h7-23H,1-6H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: CAPREBCNQOSRLV-UHFFFAOYSA-M
• XLogP: 2.89
• TPSA: 98.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.11
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-1,3,3-trimethyl-2-[(2E,4Z)-2-phenyl-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole perchlorate?

The IUPAC name of (2Z)-1,3,3-trimethyl-2-[(2E,4Z)-2-phenyl-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole perchlorate (CID 123134820) is (2Z)-1,3,3-trimethyl-2-[(2E,4Z)-2-phenyl-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole perchlorate.

What is the SMILES notation for (2Z)-1,3,3-trimethyl-2-[(2E,4Z)-2-phenyl-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole perchlorate?

The canonical SMILES for (2Z)-1,3,3-trimethyl-2-[(2E,4Z)-2-phenyl-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole perchlorate is CN1/C(=C\C(=C/C=C\C2=[N+](C)c3ccccc3C2(C)C)c2ccccc2)C(C)(C)c2ccccc21.[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of (2Z)-1,3,3-trimethyl-2-[(2E,4Z)-2-phenyl-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole perchlorate?

The InChIKey is CAPREBCNQOSRLV-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H35N2.ClHO4/c1-32(2)26-18-10-12-20-28(26)34(5)30(32)22-14-17-25(24-15-8-7-9-16-24)23-31-33(3,4)27-19-11-13-21-29(27)35(31)6;2-1(3,4)5/h7-23H,1-6H3;(H,2,3,4,5)/q+1;/p-1.

What are the key properties of (2Z)-1,3,3-trimethyl-2-[(2E,4Z)-2-phenyl-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole perchlorate?

(2Z)-1,3,3-trimethyl-2-[(2E,4Z)-2-phenyl-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole perchlorate has a molecular weight of 559.11 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-1,3,3-trimethyl-2-[(2E,4Z)-2-phenyl-5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indole perchlorate is sourced from PubChem (CID 123134820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).